CID 5302379

2-(butane-1-sulfonyl)acetic acid

Structural Information

Molecular Formula
C6H12O4S
SMILES
CCCCS(=O)(=O)CC(=O)O
InChI
InChI=1S/C6H12O4S/c1-2-3-4-11(9,10)5-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKey
BUEVTXQZLGSQGC-UHFFFAOYSA-N
Compound name
2-butylsulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

180.04562 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05290 139.0
[M+Na]+ 203.03484 146.8
[M+NH4]+ 198.07944 144.8
[M+K]+ 219.00878 141.9
[M-H]- 179.03834 135.5
[M+Na-2H]- 201.02029 139.7
[M]+ 180.04507 139.2
[M]- 180.04617 139.2
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

patents stripe