CID 3087627

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

Structural Information

Molecular Formula
C19H14ClN3O4
SMILES
CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=CC3=C1OC4=C(C3=O)C(=C(C=C4)Cl)C
InChI
InChI=1S/C19H14ClN3O4/c1-3-22-15-6-4-11(23(25)26)8-14(15)21-9-12-18(24)17-10(2)13(20)5-7-16(17)27-19(12)22/h4-9H,3H2,1-2H3
InChIKey
REIDITMSAPHGJG-UHFFFAOYSA-N
Compound name
2-chloro-6-ethyl-1-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0673 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.07458 189.4
[M+Na]+ 406.05652 200.8
[M-H]- 382.06002 195.9
[M+NH4]+ 401.10112 200.5
[M+K]+ 422.03046 196.8
[M+H-H2O]+ 366.06456 185.1
[M+HCOO]- 428.06550 202.8
[M+CH3COO]- 442.08115 216.6
[M+Na-2H]- 404.04197 197.5
[M]+ 383.06675 192.9
[M]- 383.06785 192.9
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.