CID 458349

5-tert-butylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H12O2S
SMILES
CC(C)(C)C1=CC=C(S1)C(=O)O
InChI
InChI=1S/C9H12O2S/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKey
BJDXNKJQTLSJPM-UHFFFAOYSA-N
Compound name
5-tert-butylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

219
Patents

184.0558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.06308 140.3
[M+Na]+ 207.04502 148.9
[M-H]- 183.04852 143.4
[M+NH4]+ 202.08962 162.3
[M+K]+ 223.01896 146.7
[M+H-H2O]+ 167.05306 136.1
[M+HCOO]- 229.05400 156.9
[M+CH3COO]- 243.06965 177.3
[M+Na-2H]- 205.03047 141.4
[M]+ 184.05525 142.8
[M]- 184.05635 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe