CID 135398512

882531-87-5

Structural Information

Molecular Formula
C18H14ClFN4O
SMILES
CC1=C2C(=NN1)NC3=CC(=C(C=C3C(=N2)C4=CC=CC=C4Cl)F)OC
InChI
InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
InChIKey
UOVCGJXDGOGOCZ-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

43
Patents

356.084 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09128 181.4
[M+Na]+ 379.07322 194.3
[M-H]- 355.07672 183.5
[M+NH4]+ 374.11782 192.6
[M+K]+ 395.04716 189.2
[M+H-H2O]+ 339.08126 170.3
[M+HCOO]- 401.08220 191.1
[M+CH3COO]- 415.09785 190.8
[M+Na-2H]- 377.05867 183.7
[M]+ 356.08345 180.6
[M]- 356.08455 180.6
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.