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]+ 200.07398 143.5
[M+Na]+ 222.05592 151.6
[M-H]- 198.05942 144.8
[M+NH4]+ 217.10052 163.3
[M+K]+ 238.02986 148.9
[M+H-H2O]+ 182.06396 137.6
[M+HCOO]- 244.06490 160.4
[M+CH3COO]- 258.08055 180.3
[M+Na-2H]- 220.04137 143.6
[M]+ 199.06615 147.0
[M]- 199.06725 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