CID 14792340

2-(5-formylthiophen-3-yl)acetic acid

Structural Information

Molecular Formula
C7H6O3S
SMILES
C1=C(SC=C1CC(=O)O)C=O
InChI
InChI=1S/C7H6O3S/c8-3-6-1-5(4-11-6)2-7(9)10/h1,3-4H,2H2,(H,9,10)
InChIKey
ZIQKZGKQWMEHPC-UHFFFAOYSA-N
Compound name
2-(5-formylthiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.00377 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.01105 133.3
[M+Na]+ 192.99299 142.3
[M-H]- 168.99649 136.3
[M+NH4]+ 188.03759 155.4
[M+K]+ 208.96693 140.0
[M+H-H2O]+ 153.00103 128.6
[M+HCOO]- 215.00197 152.4
[M+CH3COO]- 229.01762 172.8
[M+Na-2H]- 190.97844 134.6
[M]+ 170.00322 136.2
[M]- 170.00432 136.2
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.