CID 6447101

Acetamide, 2-(7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1-methyl-2h-1,4-benzodiazepin-2-ylidene)-

Structural Information

Molecular Formula
C18H15Cl2N3O
SMILES
CN1/C(=C/C(=O)N)/CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3Cl
InChI
InChI=1S/C18H15Cl2N3O/c1-23-12(9-17(21)24)10-22-18(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23/h2-9H,10H2,1H3,(H2,21,24)/b12-9+
InChIKey
IGNVKXLGRBJBSK-FMIVXFBMSA-N
Compound name
(2E)-2-[7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0592 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.066476 180.7
[M+Na]+ 382.048418 191.5
[M-H]- 358.051924 185.6
[M+NH4]+ 377.093023 192.8
[M+K]+ 398.022358 188.5
[M+H-H2O]+ 342.056460 171.8
[M+HCOO]- 404.057401 190.1
[M+CH3COO]- 418.073051 190.5
[M+Na-2H]- 380.033866 182.3
[M]+ 359.05865142 179.7
[M]- 359.05974858 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

No literature data available for this compound.

Patent stripe

patents stripe