CID 3088958

6,11-dihydro-2-chloro-6-ethyl-7-nitro-(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(5ah)-one

Structural Information

Molecular Formula
C18H14ClN3O4
SMILES
CCN1C2C(=CNC3=C1C(=CC=C3)[N+](=O)[O-])C(=O)C4=C(O2)C=CC(=C4)Cl
InChI
InChI=1S/C18H14ClN3O4/c1-2-21-16-13(4-3-5-14(16)22(24)25)20-9-12-17(23)11-8-10(19)6-7-15(11)26-18(12)21/h3-9,18,20H,2H2,1H3
InChIKey
JEPSUXNLEHIZCC-UHFFFAOYSA-N
Compound name
2-chloro-6-ethyl-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 184.2
[M+Na]+ 394.05652 193.0
[M-H]- 370.06002 188.5
[M+NH4]+ 389.10112 194.7
[M+K]+ 410.03046 188.4
[M+H-H2O]+ 354.06456 180.2
[M+HCOO]- 416.06550 194.0
[M+CH3COO]- 430.08115 211.0
[M+Na-2H]- 392.04197 191.5
[M]+ 371.06675 182.8
[M]- 371.06785 182.8
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.