CID 5466708

Nsc641537

Structural Information

Molecular Formula
C21H20N2O4
SMILES
CCOC(=O)/C=C\1/C(N=C(C2=CC=CC=C2N1)C3=CC=CC=C3)OC(=O)C
InChI
InChI=1S/C21H20N2O4/c1-3-26-19(25)13-18-21(27-14(2)24)23-20(15-9-5-4-6-10-15)16-11-7-8-12-17(16)22-18/h4-13,21-22H,3H2,1-2H3/b18-13-
InChIKey
LKDIZNMGBIVARU-AQTBWJFISA-N
Compound name
ethyl (2Z)-2-(3-acetyloxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1423 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14958 185.0
[M+Na]+ 387.13152 190.3
[M-H]- 363.13502 189.6
[M+NH4]+ 382.17612 194.3
[M+K]+ 403.10546 190.4
[M+H-H2O]+ 347.13956 176.1
[M+HCOO]- 409.14050 200.3
[M+CH3COO]- 423.15615 213.0
[M+Na-2H]- 385.11697 186.7
[M]+ 364.14175 183.3
[M]- 364.14285 183.3
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.