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
3
Annotation Hits

9
References

32
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

literature stripe

Patent stripe

patents stripe