CID 3034161

Usaf k-1563

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 169.6
[M+Na]+ 335.04946 180.7
[M+NH4]+ 330.09406 176.9
[M+K]+ 351.02340 170.6
[M-H]- 311.05296 170.1
[M+Na-2H]- 333.03491 175.1
[M]+ 312.05969 172.3
[M]- 312.06079 172.3
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

patents stripe