CID 3034506

Usaf k-2598

Structural Information

Molecular Formula
C13H16N2O3S2
SMILES
CC1=CC(NC(=S)N1C2=CC=C(C=C2)S(=O)(=O)O)(C)C
InChI
InChI=1S/C13H16N2O3S2/c1-9-8-13(2,3)14-12(19)15(9)10-4-6-11(7-5-10)20(16,17)18/h4-8H,1-3H3,(H,14,19)(H,16,17,18)
InChIKey
KEGAXPPWKYWXET-UHFFFAOYSA-N
Compound name
4-(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

312.06024 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06752 166.4
[M+Na]+ 335.04946 175.4
[M-H]- 311.05296 167.6
[M+NH4]+ 330.09406 179.8
[M+K]+ 351.02340 168.4
[M+H-H2O]+ 295.05750 160.6
[M+HCOO]- 357.05844 171.6
[M+CH3COO]- 371.07409 197.0
[M+Na-2H]- 333.03491 167.7
[M]+ 312.05969 166.3
[M]- 312.06079 166.3
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.