PubChemLite - 2137493-56-0 (C21H18N4O5)

Structural Information

Molecular Formula

SMILES

C1C(N(CC2=NNC(=O)N21)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C21H18N4O5/c26-19(27)17-9-25-18(22-23-20(25)28)10-24(17)21(29)30-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,23,28)(H,26,27)

InChIKey

QZYRGSAUMWLILB-UHFFFAOYSA-N

Compound name

7-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

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]+	407.13500	192.9
[M+Na]+	429.11694	200.4
[M-H]-	405.12044	195.5
[M+NH4]+	424.16154	202.8
[M+K]+	445.09088	194.8
[M+H-H2O]+	389.12498	183.9
[M+HCOO]-	451.12592	203.6
[M+CH3COO]-	465.14157	200.5
[M+Na-2H]-	427.10239	191.8
[M]+	406.12717	193.5
[M]-	406.12827	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.13500

192.9

[M+Na]+

429.11694

200.4

[M-H]-

405.12044

195.5

[M+NH4]+

424.16154

202.8

[M+K]+

445.09088

194.8

[M+H-H2O]+

389.12498

183.9

[M+HCOO]-

451.12592

203.6

[M+CH3COO]-

465.14157

200.5

[M+Na-2H]-

427.10239

191.8

[M]+

406.12717

193.5

[M]-

406.12827

193.5

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

2137493-56-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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