CID 3034176

6281-59-0

Structural Information

Molecular Formula
C14H18N2O3S2
SMILES
CC1=CC(=C(C=C1)N2C(=CC(NC2=S)(C)C)C)S(=O)(=O)O
InChI
InChI=1S/C14H18N2O3S2/c1-9-5-6-11(12(7-9)21(17,18)19)16-10(2)8-14(3,4)15-13(16)20/h5-8H,1-4H3,(H,15,20)(H,17,18,19)
InChIKey
LCXBJDAVBXBXBW-UHFFFAOYSA-N
Compound name
5-methyl-2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.0759 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08318 169.5
[M+Na]+ 349.06512 178.8
[M-H]- 325.06862 170.9
[M+NH4]+ 344.10972 182.7
[M+K]+ 365.03906 171.7
[M+H-H2O]+ 309.07316 163.9
[M+HCOO]- 371.07410 174.3
[M+CH3COO]- 385.08975 201.2
[M+Na-2H]- 347.05057 169.9
[M]+ 326.07535 170.2
[M]- 326.07645 170.2
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

No patent data available for this compound.