CID 292106

Nsc157725

Structural Information

Molecular Formula
C16H12ClN3O3
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=N3)CC(=O)O
InChI
InChI=1S/C16H12ClN3O3/c17-10-4-5-13-11(7-10)16(12-3-1-2-6-18-12)19-8-14(21)20(13)9-15(22)23/h1-7H,8-9H2,(H,22,23)
InChIKey
OXHHEQHYXVTMEF-UHFFFAOYSA-N
Compound name
2-(7-chloro-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

329.05673 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06401 170.8
[M+Na]+ 352.04595 180.6
[M-H]- 328.04945 174.6
[M+NH4]+ 347.09055 181.4
[M+K]+ 368.01989 179.4
[M+H-H2O]+ 312.05399 161.1
[M+HCOO]- 374.05493 182.8
[M+CH3COO]- 388.07058 180.8
[M+Na-2H]- 350.03140 175.1
[M]+ 329.05618 170.5
[M]- 329.05728 170.5
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.