CID 79001916

2-(2-butyl-1,3-thiazol-4-yl)acetic acid

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CCCCC1=NC(=CS1)CC(=O)O
InChI
InChI=1S/C9H13NO2S/c1-2-3-4-8-10-7(6-13-8)5-9(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKey
YAJQLVMCIADNLC-UHFFFAOYSA-N
Compound name
2-(2-butyl-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

199.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.073976 143.5
[M+Na]+ 222.055918 151.6
[M-H]- 198.059424 144.8
[M+NH4]+ 217.100523 163.3
[M+K]+ 238.029858 148.9
[M+H-H2O]+ 182.063960 137.6
[M+HCOO]- 244.064901 160.4
[M+CH3COO]- 258.080551 180.3
[M+Na-2H]- 220.041366 143.6
[M]+ 199.06615142 147.0
[M]- 199.06724858 147.0
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