CID 3034178

6281-67-0

Structural Information

Molecular Formula
C17H18N2O3S2
SMILES
CC1=CC(NC(=S)N1C2=CC=CC3=C2C=CC(=C3)S(=O)(=O)O)(C)C
InChI
InChI=1S/C17H18N2O3S2/c1-11-10-17(2,3)18-16(23)19(11)15-6-4-5-12-9-13(24(20,21)22)7-8-14(12)15/h4-10H,1-3H3,(H,18,23)(H,20,21,22)
InChIKey
HXQOWRHOMDDCSS-UHFFFAOYSA-N
Compound name
5-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
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

literature stripe

Patent stripe

patents stripe