CID 93299386

1955522-99-2

Structural Information

Molecular Formula
C9H10O2S
SMILES
CC1=C(SC=C1)[C@@H]2C[C@H]2C(=O)O
InChI
InChI=1S/C9H10O2S/c1-5-2-3-12-8(5)6-4-7(6)9(10)11/h2-3,6-7H,4H2,1H3,(H,10,11)/t6-,7-/m1/s1
InChIKey
INEMTYIXBMMJIJ-RNFRBKRXSA-N
Compound name
(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.04015 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04743 131.0
[M+Na]+ 205.02937 141.6
[M-H]- 181.03287 138.1
[M+NH4]+ 200.07397 148.1
[M+K]+ 221.00331 137.9
[M+H-H2O]+ 165.03741 125.9
[M+HCOO]- 227.03835 149.6
[M+CH3COO]- 241.05400 180.8
[M+Na-2H]- 203.01482 131.9
[M]+ 182.03960 135.6
[M]- 182.04070 135.6
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.