PubChemLite - 2-[dihydroxy(dioxo)[?]yl]acetonitrile (C11H10N6O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H](C(O2)N3C4=C(C(=O)N(C3=O)CC#N)N=NN41)O)O

InChI

InChI=1S/C11H10N6O5/c12-1-2-15-9(20)5-8-16(14-13-5)3-4-6(18)7(19)10(22-4)17(8)11(15)21/h4,6-7,10,18-19H,2-3H2/t4-,6-,7-,10?/m1/s1

InChIKey

ZNCGKSNRLUFNAS-VTHZCTBJSA-N

Compound name

2-[(10R,11S,12R)-10,11-dihydroxy-5,7-dioxo-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-dien-6-yl]acetonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	307.07854	162.4
[M+Na]+	329.06048	176.0
[M-H]-	305.06398	160.8
[M+NH4]+	324.10508	173.5
[M+K]+	345.03442	173.4
[M+H-H2O]+	289.06852	147.4
[M+HCOO]-	351.06946	171.6
[M+CH3COO]-	365.08511	171.2
[M+Na-2H]-	327.04593	165.4
[M]+	306.07071	160.9
[M]-	306.07181	160.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.07854

162.4

[M+Na]+

329.06048

176.0

[M-H]-

305.06398

160.8

[M+NH4]+

324.10508

173.5

[M+K]+

345.03442

173.4

[M+H-H2O]+

289.06852

147.4

[M+HCOO]-

351.06946

171.6

[M+CH3COO]-

365.08511

171.2

[M+Na-2H]-

327.04593

165.4

[M]+

306.07071

160.9

[M]-

306.07181

160.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[dihydroxy(dioxo)[?]yl]acetonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe