CID 3034177

Usaf k-2601

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]+ 363.08318 179.6
[M+Na]+ 385.06512 189.1
[M-H]- 361.06862 181.4
[M+NH4]+ 380.10972 192.1
[M+K]+ 401.03906 181.2
[M+H-H2O]+ 345.07316 173.3
[M+HCOO]- 407.07410 183.4
[M+CH3COO]- 421.08975 207.9
[M+Na-2H]- 383.05057 182.3
[M]+ 362.07535 180.4
[M]- 362.07645 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.