CID 70469

Sulfuric acid, monopropyl ester

Structural Information

Molecular Formula
C3H8O4S
SMILES
CCCOS(=O)(=O)O
InChI
InChI=1S/C3H8O4S/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKey
TYRGSDXYMNTMML-UHFFFAOYSA-N
Compound name
propyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

4146
Patents

140.01433 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.021606 123.8
[M+Na]+ 163.003548 132.4
[M-H]- 139.007054 123.4
[M+NH4]+ 158.048153 145.2
[M+K]+ 178.977488 131.8
[M+H-H2O]+ 123.011590 119.8
[M+HCOO]- 185.012531 141.4
[M+CH3COO]- 199.028181 165.9
[M+Na-2H]- 160.988996 129.1
[M]+ 140.01378142 128.0
[M]- 140.01487858 128.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe