CID 3046345

Brn 0711783

Structural Information

Molecular Formula
C17H14ClN3O4
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])OCCCl
InChI
InChI=1S/C17H14ClN3O4/c18-8-9-25-17-16(22)19-14-7-6-12(21(23)24)10-13(14)15(20-17)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,19,22)
InChIKey
BCUZYWBXYVLOQW-UHFFFAOYSA-N
Compound name
3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.0673 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.07458 181.7
[M+Na]+ 382.05652 188.6
[M-H]- 358.06002 186.3
[M+NH4]+ 377.10112 191.4
[M+K]+ 398.03046 184.1
[M+H-H2O]+ 342.06456 176.8
[M+HCOO]- 404.06550 195.9
[M+CH3COO]- 418.08115 205.2
[M+Na-2H]- 380.04197 187.7
[M]+ 359.06675 179.7
[M]- 359.06785 179.7
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.