CID 3696415

Sodium 4-ethylbenzene-1-sulfinate

Structural Information

Molecular Formula
C8H10O2S
SMILES
CCC1=CC=C(C=C1)S(=O)O
InChI
InChI=1S/C8H10O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h3-6H,2H2,1H3,(H,9,10)
InChIKey
DBWIXIGUNHMVPO-UHFFFAOYSA-N
Compound name
4-ethylbenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

170.04015 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04743 132.1
[M+Na]+ 193.02937 140.4
[M-H]- 169.03287 135.0
[M+NH4]+ 188.07397 152.5
[M+K]+ 209.00331 137.7
[M+H-H2O]+ 153.03741 126.9
[M+HCOO]- 215.03835 149.7
[M+CH3COO]- 229.05400 174.7
[M+Na-2H]- 191.01482 135.1
[M]+ 170.03960 133.8
[M]- 170.04070 133.8
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