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]+ 365.149576 185.0
[M+Na]+ 387.131518 190.3
[M-H]- 363.135024 189.6
[M+NH4]+ 382.176123 194.3
[M+K]+ 403.105458 190.4
[M+H-H2O]+ 347.139560 176.1
[M+HCOO]- 409.140501 200.3
[M+CH3COO]- 423.156151 213.0
[M+Na-2H]- 385.116966 186.7
[M]+ 364.14175142 183.3
[M]- 364.14284858 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.