CID 3087623

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

Structural Information

Molecular Formula
C18H12ClN3O4
SMILES
CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=CC3=C1OC4=C(C3=O)C=C(C=C4)Cl
InChI
InChI=1S/C18H12ClN3O4/c1-2-21-15-5-4-11(22(24)25)8-14(15)20-9-13-17(23)12-7-10(19)3-6-16(12)26-18(13)21/h3-9H,2H2,1H3
InChIKey
CVPIUCDKUSMUQW-UHFFFAOYSA-N
Compound name
2-chloro-6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.05164 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05892 183.9
[M+Na]+ 392.04086 195.0
[M-H]- 368.04436 190.2
[M+NH4]+ 387.08546 195.3
[M+K]+ 408.01480 191.0
[M+H-H2O]+ 352.04890 179.7
[M+HCOO]- 414.04984 197.7
[M+CH3COO]- 428.06549 212.6
[M+Na-2H]- 390.02631 193.2
[M]+ 369.05109 186.8
[M]- 369.05219 186.8
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.