CID 3065936

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

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
(1R,2S,3R,4S)-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]+ 203.03726 144.3
[M+Na]+ 225.01920 151.4
[M-H]- 201.02270 144.8
[M+NH4]+ 220.06380 167.7
[M+K]+ 240.99314 149.7
[M+H-H2O]+ 185.02724 141.8
[M+HCOO]- 247.02818 156.8
[M+CH3COO]- 261.04383 177.8
[M+Na-2H]- 223.00465 142.8
[M]+ 202.02943 144.9
[M]- 202.03053 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.