CID 17953462

Schembl151495

Structural Information

Molecular Formula
C7H10O3S
SMILES
CC1=CCC(C=C1)S(=O)(=O)O
InChI
InChI=1S/C7H10O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-4,7H,5H2,1H3,(H,8,9,10)
InChIKey
GAEONFRHCIGQMS-UHFFFAOYSA-N
Compound name
4-methylcyclohexa-2,4-diene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

893
Patents

174.03506 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.042336 132.5
[M+Na]+ 197.024278 141.0
[M-H]- 173.027784 135.3
[M+NH4]+ 192.068883 152.8
[M+K]+ 212.998218 138.6
[M+H-H2O]+ 157.032320 127.9
[M+HCOO]- 219.033261 149.0
[M+CH3COO]- 233.048911 172.7
[M+Na-2H]- 195.009726 137.1
[M]+ 174.03451142 133.4
[M]- 174.03560858 133.4
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