CID 135564707

Va-111913

Structural Information

Molecular Formula
C23H21ClFN5O2
SMILES
CN1C2=C(CN(C3=C(N2)C=C(C=C3)Cl)C(=O)C4=CC(=C(C=C4)CNC(=O)C5CC5)F)C=N1
InChI
InChI=1S/C23H21ClFN5O2/c1-29-21-16(11-27-29)12-30(20-7-6-17(24)9-19(20)28-21)23(32)14-4-5-15(18(25)8-14)10-26-22(31)13-2-3-13/h4-9,11,13,28H,2-3,10,12H2,1H3,(H,26,31)
InChIKey
VOEZSPDOPDPGSY-UHFFFAOYSA-N
Compound name
N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methyl]cyclopropanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

453.13678 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.14406 201.8
[M+Na]+ 476.12600 213.7
[M+NH4]+ 471.17060 206.9
[M+K]+ 492.09994 211.0
[M-H]- 452.12950 209.6
[M+Na-2H]- 474.11145 207.6
[M]+ 453.13623 206.7
[M]- 453.13733 206.7
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

patents stripe