CID 690234

Usaf k-1357

Structural Information

Molecular Formula
C17H18N2S
SMILES
CC1=CC(NC(=S)N1C2=CC3=CC=CC=C3C=C2)(C)C
InChI
InChI=1S/C17H18N2S/c1-12-11-17(2,3)18-16(20)19(12)15-9-8-13-6-4-5-7-14(13)10-15/h4-11H,1-3H3,(H,18,20)
InChIKey
OIPTXZUUEKDUPJ-UHFFFAOYSA-N
Compound name
4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

282.11908 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12636 164.2
[M+Na]+ 305.10830 173.9
[M-H]- 281.11180 167.9
[M+NH4]+ 300.15290 180.8
[M+K]+ 321.08224 166.7
[M+H-H2O]+ 265.11634 156.3
[M+HCOO]- 327.11728 175.6
[M+CH3COO]- 341.13293 174.9
[M+Na-2H]- 303.09375 167.1
[M]+ 282.11853 163.0
[M]- 282.11963 163.0
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