CID 3088960

5a,6-dihydro-2-chloro-1,6-dimethyl-7-nitro-benzopyrano(2,3-b)(1,5)benzodiazepin-13(11h)-one

Structural Information

Molecular Formula
C18H14ClN3O4
SMILES
CC1=C(C=CC2=C1C(=O)C3=CNC4=C(C(=CC=C4)[N+](=O)[O-])N(C3O2)C)Cl
InChI
InChI=1S/C18H14ClN3O4/c1-9-11(19)6-7-14-15(9)17(23)10-8-20-12-4-3-5-13(22(24)25)16(12)21(2)18(10)26-14/h3-8,18,20H,1-2H3
InChIKey
JEBVCFYTGBHGHY-UHFFFAOYSA-N
Compound name
2-chloro-1,6-dimethyl-7-nitro-5a,11-dihydrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.0673 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07458 185.1
[M+Na]+ 394.05652 194.7
[M-H]- 370.06002 189.7
[M+NH4]+ 389.10112 195.9
[M+K]+ 410.03046 190.3
[M+H-H2O]+ 354.06456 181.3
[M+HCOO]- 416.06550 194.9
[M+CH3COO]- 430.08115 212.1
[M+Na-2H]- 392.04197 191.8
[M]+ 371.06675 184.1
[M]- 371.06785 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.