CID 293625

Nsc160469

Structural Information

Molecular Formula
C16H14ClN3O2
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=N3)CCO
InChI
InChI=1S/C16H14ClN3O2/c17-11-4-5-14-12(9-11)16(13-3-1-2-6-18-13)19-10-15(22)20(14)7-8-21/h1-6,9,21H,7-8,10H2
InChIKey
KSXOIXLSJDVXSI-UHFFFAOYSA-N
Compound name
7-chloro-1-(2-hydroxyethyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07745 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08473 170.2
[M+Na]+ 338.06667 180.1
[M-H]- 314.07017 173.7
[M+NH4]+ 333.11127 181.5
[M+K]+ 354.04061 178.0
[M+H-H2O]+ 298.07471 160.2
[M+HCOO]- 360.07565 182.6
[M+CH3COO]- 374.09130 180.2
[M+Na-2H]- 336.05212 175.2
[M]+ 315.07690 169.5
[M]- 315.07800 169.5
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

No patent data available for this compound.