CID 3087626

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

Structural Information

Molecular Formula
C18H12ClN3O4
SMILES
CC1=C(C=CC2=C1C(=O)C3=C(O2)N(C4=C(C=C(C=C4)[N+](=O)[O-])N=C3)C)Cl
InChI
InChI=1S/C18H12ClN3O4/c1-9-12(19)4-6-15-16(9)17(23)11-8-20-13-7-10(22(24)25)3-5-14(13)21(2)18(11)26-15/h3-8H,1-2H3
InChIKey
UMKHQQOBQWXJDG-UHFFFAOYSA-N
Compound name
2-chloro-1,6-dimethyl-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 184.7
[M+Na]+ 392.04086 196.5
[M-H]- 368.04436 191.3
[M+NH4]+ 387.08546 196.3
[M+K]+ 408.01480 192.7
[M+H-H2O]+ 352.04890 180.6
[M+HCOO]- 414.04984 198.4
[M+CH3COO]- 428.06549 213.8
[M+Na-2H]- 390.02631 193.3
[M]+ 369.05109 187.9
[M]- 369.05219 187.9
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.