CID 4369500

Schembl21067683

Structural Information

Molecular Formula
C15H15N3S
SMILES
C1=CC=C(C=C1)C[C@H](CS)C2=NC3=C(N2)C=NC=C3
InChI
InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/t12-/m1/s1
InChIKey
DCUCDCAIOMIBEA-GFCCVEGCSA-N
Compound name
(2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-phenylpropane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

269.09866 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10594 159.2
[M+Na]+ 292.08788 169.1
[M-H]- 268.09138 162.2
[M+NH4]+ 287.13248 174.5
[M+K]+ 308.06182 162.6
[M+H-H2O]+ 252.09592 151.1
[M+HCOO]- 314.09686 174.2
[M+CH3COO]- 328.11251 170.6
[M+Na-2H]- 290.07333 162.9
[M]+ 269.09811 161.7
[M]- 269.09921 161.7
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