CID 379321

Nsc663870

Structural Information

Molecular Formula
C21H18N2O3
SMILES
CCOC(=O)C1(C2=CC=CN2C3=CC=CC=C3C(=N1)C4=CC=CC=C4)O
InChI
InChI=1S/C21H18N2O3/c1-2-26-20(24)21(25)18-13-8-14-23(18)17-12-7-6-11-16(17)19(22-21)15-9-4-3-5-10-15/h3-14,25H,2H2,1H3
InChIKey
PTFOMZWJUVRTGZ-UHFFFAOYSA-N
Compound name
ethyl 4-hydroxy-6-phenylpyrrolo[1,2-a][1,4]benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.13174 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.139016 184.0
[M+Na]+ 369.120958 192.5
[M-H]- 345.124464 190.6
[M+NH4]+ 364.165563 198.7
[M+K]+ 385.094898 190.3
[M+H-H2O]+ 329.129000 175.6
[M+HCOO]- 391.129941 201.5
[M+CH3COO]- 405.145591 194.0
[M+Na-2H]- 367.106406 188.1
[M]+ 346.13119142 184.1
[M]- 346.13228858 184.1
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.