CID 485014

(2s)-2-(1h-benzimidazol-2-ylmethyl)-n-[(4-nitrophenyl)methyl]-4-oxo-azetidine-1-carboxamide

Structural Information

Molecular Formula
C19H17N5O4
SMILES
C1[C@@H](N(C1=O)C(=O)NCC2=CC=C(C=C2)[N+](=O)[O-])CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C19H17N5O4/c25-18-10-14(9-17-21-15-3-1-2-4-16(15)22-17)23(18)19(26)20-11-12-5-7-13(8-6-12)24(27)28/h1-8,14H,9-11H2,(H,20,26)(H,21,22)/t14-/m0/s1
InChIKey
IIIOJMOKBKISPL-AWEZNQCLSA-N
Compound name
(2S)-2-(1H-benzimidazol-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-4-oxoazetidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.12805 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13533 185.0
[M+Na]+ 402.11727 188.4
[M-H]- 378.12077 190.3
[M+NH4]+ 397.16187 186.5
[M+K]+ 418.09121 182.6
[M+H-H2O]+ 362.12531 172.3
[M+HCOO]- 424.12625 203.2
[M+CH3COO]- 438.14190 213.7
[M+Na-2H]- 400.10272 189.4
[M]+ 379.12750 191.2
[M]- 379.12860 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.