CID 91811977

1949816-02-7

Structural Information

Molecular Formula
C11H16N2O2S
SMILES
CC1=C(SC(=N1)C2CCN(CC2)C)C(=O)O
InChI
InChI=1S/C11H16N2O2S/c1-7-9(11(14)15)16-10(12-7)8-3-5-13(2)6-4-8/h8H,3-6H2,1-2H3,(H,14,15)
InChIKey
HNBJCPAOQRKILM-UHFFFAOYSA-N
Compound name
4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

240.09325 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.100526 153.8
[M+Na]+ 263.082468 161.2
[M-H]- 239.085974 156.8
[M+NH4]+ 258.127073 170.7
[M+K]+ 279.056408 158.0
[M+H-H2O]+ 223.090510 147.1
[M+HCOO]- 285.091451 166.1
[M+CH3COO]- 299.107101 188.1
[M+Na-2H]- 261.067916 151.2
[M]+ 240.09270142 152.8
[M]- 240.09379858 152.8
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.