CID 3034121

Glycine, n-[(2-azido-1h-benzimidazol-1-yl)carbonyl]-, butyl ester

Structural Information

Molecular Formula
C14H16N6O3
SMILES
CCCCOC(=O)CNC(=O)N1C2=CC=CC=C2N=C1N=[N+]=[N-]
InChI
InChI=1S/C14H16N6O3/c1-2-3-8-23-12(21)9-16-14(22)20-11-7-5-4-6-10(11)17-13(20)18-19-15/h4-7H,2-3,8-9H2,1H3,(H,16,22)
InChIKey
APKWSFXQFSKMEP-UHFFFAOYSA-N
Compound name
butyl 2-[(2-azidobenzimidazole-1-carbonyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.1284 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13568 169.3
[M+Na]+ 339.11762 175.4
[M-H]- 315.12112 174.2
[M+NH4]+ 334.16222 183.5
[M+K]+ 355.09156 168.5
[M+H-H2O]+ 299.12566 164.0
[M+HCOO]- 361.12660 198.2
[M+CH3COO]- 375.14225 209.7
[M+Na-2H]- 337.10307 178.5
[M]+ 316.12785 171.6
[M]- 316.12895 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe