PubChemLite - 127880-85-7 (C12H12N8O3)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)N=[N+]=[N-])N)C#N

InChI

InChI=1S/C12H12N8O3/c13-1-5-2-20(11-7(5)10(14)16-4-17-11)12-8(18-19-15)9(22)6(3-21)23-12/h2,4,6,8-9,12,21-22H,3H2,(H2,14,16,17)/t6-,8+,9-,12-/m1/s1

InChIKey

YWDDRZKXUXIVKR-IQEPQDSISA-N

Compound name

4-amino-7-[(2R,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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]+	317.11052	170.6
[M+Na]+	339.09246	179.6
[M-H]-	315.09596	173.4
[M+NH4]+	334.13706	180.5
[M+K]+	355.06640	171.5
[M+H-H2O]+	299.10050	158.2
[M+HCOO]-	361.10144	190.1
[M+CH3COO]-	375.11709	216.1
[M+Na-2H]-	337.07791	175.9
[M]+	316.10269	162.9
[M]-	316.10379	162.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.11052

170.6

[M+Na]+

339.09246

179.6

[M-H]-

315.09596

173.4

[M+NH4]+

334.13706

180.5

[M+K]+

355.06640

171.5

[M+H-H2O]+

299.10050

158.2

[M+HCOO]-

361.10144

190.1

[M+CH3COO]-

375.11709

216.1

[M+Na-2H]-

337.07791

175.9

[M]+

316.10269

162.9

[M]-

316.10379

162.9

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

127880-85-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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