CID 3065936

7-thiabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, (exo,exo)-

Structural Information

Molecular Formula
C8H10O4S
SMILES
C1C[C@H]2[C@H]([C@H]([C@@H]1S2)C(=O)O)C(=O)O
InChI
InChI=1S/C8H10O4S/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5+,6-
InChIKey
SSRANWLBRTWXCY-GUCUJZIJSA-N
Compound name
(1S,2R,3S,4R)-7-thiabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.02998 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.037256 144.3
[M+Na]+ 225.019198 151.4
[M-H]- 201.022704 144.8
[M+NH4]+ 220.063803 167.7
[M+K]+ 240.993138 149.7
[M+H-H2O]+ 185.027240 141.8
[M+HCOO]- 247.028181 156.8
[M+CH3COO]- 261.043831 177.8
[M+Na-2H]- 223.004646 142.8
[M]+ 202.02943142 144.9
[M]- 202.03052858 144.9
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.