CID 3087624

(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(6h)-one, 2-chloro-9-nitro-6-(phenylmethyl)-

Structural Information

Molecular Formula
C23H14ClN3O4
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])N=CC4=C2OC5=C(C4=O)C=C(C=C5)Cl
InChI
InChI=1S/C23H14ClN3O4/c24-15-6-9-21-17(10-15)22(28)18-12-25-19-11-16(27(29)30)7-8-20(19)26(23(18)31-21)13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKey
OQAZXNPYBGUBHL-UHFFFAOYSA-N
Compound name
6-benzyl-2-chloro-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0673 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.07458 203.8
[M+Na]+ 454.05652 213.7
[M-H]- 430.06002 212.5
[M+NH4]+ 449.10112 212.0
[M+K]+ 470.03046 208.7
[M+H-H2O]+ 414.06456 197.6
[M+HCOO]- 476.06550 216.8
[M+CH3COO]- 490.08115 223.0
[M+Na-2H]- 452.04197 212.3
[M]+ 431.06675 205.7
[M]- 431.06785 205.7
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.