CID 6447101

71125-20-7

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]+ 360.06648 180.7
[M+Na]+ 382.04842 191.5
[M-H]- 358.05192 185.6
[M+NH4]+ 377.09302 192.8
[M+K]+ 398.02236 188.5
[M+H-H2O]+ 342.05646 171.8
[M+HCOO]- 404.05740 190.1
[M+CH3COO]- 418.07305 190.5
[M+Na-2H]- 380.03387 182.3
[M]+ 359.05865 179.7
[M]- 359.05975 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