CID 3033985

Meclonazepam

Structural Information

Molecular Formula
C16H12ClN3O3
SMILES
C[C@H]1C(=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)/t9-/m0/s1
InChIKey
LMUVYJCAFWGNSY-VIFPVBQESA-N
Compound name
(3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

189
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 174.8
[M+Na]+ 352.04595 183.2
[M-H]- 328.04945 179.9
[M+NH4]+ 347.09055 186.1
[M+K]+ 368.01989 178.3
[M+H-H2O]+ 312.05399 170.6
[M+HCOO]- 374.05493 189.2
[M+CH3COO]- 388.07058 201.5
[M+Na-2H]- 350.03140 180.4
[M]+ 329.05618 171.7
[M]- 329.05728 171.7
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

patents stripe