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]+ 171.011046 133.3
[M+Na]+ 192.992988 142.3
[M-H]- 168.996494 136.3
[M+NH4]+ 188.037593 155.4
[M+K]+ 208.966928 140.0
[M+H-H2O]+ 153.001030 128.6
[M+HCOO]- 215.001971 152.4
[M+CH3COO]- 229.017621 172.8
[M+Na-2H]- 190.978436 134.6
[M]+ 170.00322142 136.2
[M]- 170.00431858 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.