CID 168509998

Albb-036985

Structural Information

Molecular Formula
C18H16F4N4O2S
SMILES
C1=CC(=C(C=C1C(F)(F)F)F)C2=CC=C(N2)C(=O)N[C@@H](CN)C3=CSC(=N3)CO
InChI
InChI=1S/C18H16F4N4O2S/c19-11-5-9(18(20,21)22)1-2-10(11)12-3-4-13(24-12)17(28)26-14(6-23)15-8-29-16(7-27)25-15/h1-5,8,14,24,27H,6-7,23H2,(H,26,28)/t14-/m0/s1
InChIKey
PMTVBFRUSXGYQF-AWEZNQCLSA-N
Compound name
N-[(1S)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.09302 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.10030 190.0
[M+Na]+ 451.08224 198.1
[M-H]- 427.08574 191.0
[M+NH4]+ 446.12684 199.4
[M+K]+ 467.05618 190.9
[M+H-H2O]+ 411.09028 179.3
[M+HCOO]- 473.09122 201.4
[M+CH3COO]- 487.10687 222.7
[M+Na-2H]- 449.06769 186.0
[M]+ 428.09247 186.7
[M]- 428.09357 186.7
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

No patent data available for this compound.