CID 3070993

Brn 4586918

Structural Information

Molecular Formula
C21H17Cl2N3O3
SMILES
COC(=O)/C(=C/1\CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CC=C3Cl)/NC(=O)C=C
InChI
InChI=1S/C21H17Cl2N3O3/c1-3-18(27)26-20(21(28)29-2)17-11-24-19(13-6-4-5-7-15(13)23)14-10-12(22)8-9-16(14)25-17/h3-10,25H,1,11H2,2H3,(H,26,27)/b20-17-
InChIKey
NOMCBTIRWGYNBF-JZJYNLBNSA-N
Compound name
methyl (2Z)-2-[7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(prop-2-enoylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0647 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.07198 194.0
[M+Na]+ 452.05392 202.1
[M-H]- 428.05742 198.0
[M+NH4]+ 447.09852 202.5
[M+K]+ 468.02786 200.0
[M+H-H2O]+ 412.06196 185.2
[M+HCOO]- 474.06290 200.9
[M+CH3COO]- 488.07855 224.2
[M+Na-2H]- 450.03937 194.0
[M]+ 429.06415 193.3
[M]- 429.06525 193.3
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

No patent data available for this compound.