CID 93364

67027-56-9

Structural Information

Molecular Formula
C16H12ClN3O3
SMILES
CC1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
InChI
InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)
InChIKey
LMUVYJCAFWGNSY-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

228
Patents

329.05673 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06401 174.6
[M+Na]+ 352.04595 189.1
[M+NH4]+ 347.09055 181.3
[M+K]+ 368.01989 184.9
[M-H]- 328.04945 178.7
[M+Na-2H]- 350.03140 181.0
[M]+ 329.05618 178.1
[M]- 329.05728 178.1
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

patents stripe