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]+ 347.13902 184.0
[M+Na]+ 369.12096 192.5
[M-H]- 345.12446 190.6
[M+NH4]+ 364.16556 198.7
[M+K]+ 385.09490 190.3
[M+H-H2O]+ 329.12900 175.6
[M+HCOO]- 391.12994 201.5
[M+CH3COO]- 405.14559 194.0
[M+Na-2H]- 367.10641 188.1
[M]+ 346.13119 184.1
[M]- 346.13229 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.