CID 15085550

68746-61-2

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CC(C)C1=CC(=C(S1)N)C(=O)O
InChI
InChI=1S/C8H11NO2S/c1-4(2)6-3-5(8(10)11)7(9)12-6/h3-4H,9H2,1-2H3,(H,10,11)
InChIKey
ASHBREDDKSMEBB-UHFFFAOYSA-N
Compound name
2-amino-5-propan-2-ylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

185.05106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.058336 139.5
[M+Na]+ 208.040278 147.5
[M-H]- 184.043784 142.1
[M+NH4]+ 203.084883 160.6
[M+K]+ 224.014218 145.0
[M+H-H2O]+ 168.048320 134.5
[M+HCOO]- 230.049261 157.0
[M+CH3COO]- 244.064911 181.0
[M+Na-2H]- 206.025726 137.9
[M]+ 185.05051142 140.0
[M]- 185.05160858 140.0
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