CID 247033

93898-41-0

Structural Information

Molecular Formula
C14H17N3S3
SMILES
CC1=CC(=CC=C1)NC2=C(N=C(N=C2SC)SC)SC
InChI
InChI=1S/C14H17N3S3/c1-9-6-5-7-10(8-9)15-11-12(18-2)16-14(20-4)17-13(11)19-3/h5-8,15H,1-4H3
InChIKey
QZAXZISIBIPMKY-UHFFFAOYSA-N
Compound name
N-(3-methylphenyl)-2,4,6-tris(methylsulfanyl)pyrimidin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.05847 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.06575 164.2
[M+Na]+ 346.04769 174.0
[M-H]- 322.05119 167.5
[M+NH4]+ 341.09229 176.9
[M+K]+ 362.02163 164.6
[M+H-H2O]+ 306.05573 156.6
[M+HCOO]- 368.05667 170.2
[M+CH3COO]- 382.07232 174.0
[M+Na-2H]- 344.03314 164.3
[M]+ 323.05792 167.0
[M]- 323.05902 167.0
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.