CID 3019008

81730-11-2

Structural Information

Molecular Formula
C9H13NO3S
SMILES
CC1=CC(=C(C=C1)C)NCS(=O)(=O)O
InChI
InChI=1S/C9H13NO3S/c1-7-3-4-8(2)9(5-7)10-6-14(11,12)13/h3-5,10H,6H2,1-2H3,(H,11,12,13)
InChIKey
PBKNYVQDQGMJMA-UHFFFAOYSA-N
Compound name
(2,5-dimethylanilino)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

215.06161 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.068886 143.6
[M+Na]+ 238.050828 152.2
[M-H]- 214.054334 146.6
[M+NH4]+ 233.095433 162.1
[M+K]+ 254.024768 148.8
[M+H-H2O]+ 198.058870 138.2
[M+HCOO]- 260.059811 161.7
[M+CH3COO]- 274.075461 184.6
[M+Na-2H]- 236.036276 147.9
[M]+ 215.06106142 146.1
[M]- 215.06215858 146.1
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