CID 60709

119707-45-8

Structural Information

Molecular Formula
C19H16ClN3O4
SMILES
CCC1C2C=NC3=C(C(=O)C(C(=C3)Cl)C)N=C2OC4=CC=CC(=C14)[N+](=O)[O-]
InChI
InChI=1S/C19H16ClN3O4/c1-3-10-11-8-21-13-7-12(20)9(2)18(24)17(13)22-19(11)27-15-6-4-5-14(16(10)15)23(25)26/h4-11H,3H2,1-2H3
InChIKey
HZYKWFCOYHVUKR-UHFFFAOYSA-N
Compound name
9-chloro-13-ethyl-8-methyl-1-nitro-12a,13-dihydro-8H-chromeno[2,3-b][1,5]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.08295 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09023 190.0
[M+Na]+ 408.07217 199.5
[M-H]- 384.07567 195.6
[M+NH4]+ 403.11677 200.8
[M+K]+ 424.04611 195.5
[M+H-H2O]+ 368.08021 185.6
[M+HCOO]- 430.08115 200.7
[M+CH3COO]- 444.09680 217.2
[M+Na-2H]- 406.05762 196.4
[M]+ 385.08240 190.8
[M]- 385.08350 190.8
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.