CID 353292

Nsc601053

Structural Information

Molecular Formula
C21H15N3O3
SMILES
C1C(=NC2=CC=CC=C2N=C1C3=CC=CC=C3O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H15N3O3/c25-21-8-4-1-5-16(21)20-13-19(14-9-11-15(12-10-14)24(26)27)22-17-6-2-3-7-18(17)23-20/h1-12,25H,13H2
InChIKey
YYHIKWOVEHBVJZ-UHFFFAOYSA-N
Compound name
2-[2-(4-nitrophenyl)-3H-1,5-benzodiazepin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

357.11133 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11861 188.0
[M+Na]+ 380.10055 194.0
[M-H]- 356.10405 196.2
[M+NH4]+ 375.14515 196.4
[M+K]+ 396.07449 189.1
[M+H-H2O]+ 340.10859 182.1
[M+HCOO]- 402.10953 207.0
[M+CH3COO]- 416.12518 208.2
[M+Na-2H]- 378.08600 195.1
[M]+ 357.11078 183.3
[M]- 357.11188 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

literature stripe

Patent stripe

No patent data available for this compound.