CID 3034177

2(1h)-pyrimidinethione, 3,4-dihydro-1-(1-sulfo-2-naphthyl)-4,4,6-trimethyl-

Structural Information

Molecular Formula
C17H18N2O3S2
SMILES
CC1=CC(NC(=S)N1C2=C(C3=CC=CC=C3C=C2)S(=O)(=O)O)(C)C
InChI
InChI=1S/C17H18N2O3S2/c1-11-10-17(2,3)18-16(23)19(11)14-9-8-12-6-4-5-7-13(12)15(14)24(20,21)22/h4-10H,1-3H3,(H,18,23)(H,20,21,22)
InChIKey
KGKZFYGMRSMURX-UHFFFAOYSA-N
Compound name
2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.0759 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.083176 179.6
[M+Na]+ 385.065118 189.1
[M-H]- 361.068624 181.4
[M+NH4]+ 380.109723 192.1
[M+K]+ 401.039058 181.2
[M+H-H2O]+ 345.073160 173.3
[M+HCOO]- 407.074101 183.4
[M+CH3COO]- 421.089751 207.9
[M+Na-2H]- 383.050566 182.3
[M]+ 362.07535142 180.4
[M]- 362.07644858 180.4
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

No patent data available for this compound.