CID 170836017

Ap30663

Structural Information

Molecular Formula
C20H18F3N5O
SMILES
CN(CC#N)C(=O)C[C@@H](C1=CC(=CC=C1)C(F)(F)F)NC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C20H18F3N5O/c1-28(10-9-24)18(29)12-17(13-5-4-6-14(11-13)20(21,22)23)27-19-25-15-7-2-3-8-16(15)26-19/h2-8,11,17H,10,12H2,1H3,(H2,25,26,27)/t17-/m0/s1
InChIKey
KPVQYQOKIIKXMI-KRWDZBQOSA-N
Compound name
(3S)-3-(1H-benzimidazol-2-ylamino)-N-(cyanomethyl)-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.14633 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15361 194.8
[M+Na]+ 424.13555 202.2
[M-H]- 400.13905 193.6
[M+NH4]+ 419.18015 202.8
[M+K]+ 440.10949 195.2
[M+H-H2O]+ 384.14359 175.8
[M+HCOO]- 446.14453 207.3
[M+CH3COO]- 460.16018 234.1
[M+Na-2H]- 422.12100 195.4
[M]+ 401.14578 186.5
[M]- 401.14688 186.5
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.