CID 3088957

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

Structural Information

Molecular Formula
C17H12ClN3O4
SMILES
CN1C2C(=CNC3=C1C(=CC=C3)[N+](=O)[O-])C(=O)C4=C(O2)C=CC(=C4)Cl
InChI
InChI=1S/C17H12ClN3O4/c1-20-15-12(3-2-4-13(15)21(23)24)19-8-11-16(22)10-7-9(18)5-6-14(10)25-17(11)20/h2-8,17,19H,1H3
InChIKey
QFBFUNJWFRXKAE-UHFFFAOYSA-N
Compound name
2-chloro-6-methyl-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

357.05164 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.05892 179.6
[M+Na]+ 380.04086 188.8
[M-H]- 356.04436 184.1
[M+NH4]+ 375.08546 190.6
[M+K]+ 396.01480 184.4
[M+H-H2O]+ 340.04890 175.8
[M+HCOO]- 402.04984 189.7
[M+CH3COO]- 416.06549 208.2
[M+Na-2H]- 378.02631 187.4
[M]+ 357.05109 177.9
[M]- 357.05219 177.9
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.