CID 121002

Brn 0750238

Structural Information

Molecular Formula
C11H13N5S
SMILES
CCSC1=CC=C(C=C1)NC2=NC=NC(=N2)N
InChI
InChI=1S/C11H13N5S/c1-2-17-9-5-3-8(4-6-9)15-11-14-7-13-10(12)16-11/h3-7H,2H2,1H3,(H3,12,13,14,15,16)
InChIKey
JAEQHZZKFACSHY-UHFFFAOYSA-N
Compound name
2-N-(4-ethylsulfanylphenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

247.08917 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09645 152.6
[M+Na]+ 270.07839 161.5
[M-H]- 246.08189 155.4
[M+NH4]+ 265.12299 165.9
[M+K]+ 286.05233 155.6
[M+H-H2O]+ 230.08643 143.5
[M+HCOO]- 292.08737 170.4
[M+CH3COO]- 306.10302 163.8
[M+Na-2H]- 268.06384 158.2
[M]+ 247.08862 152.7
[M]- 247.08972 152.7
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

patents stripe