CID 202854

1,3,5-triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(4-((4-nitrophenyl)thio)phenyl)-, monohydrochloride

Structural Information

Molecular Formula
C17H18N6O2S
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-])N)N)C
InChI
InChI=1S/C17H18N6O2S/c1-17(2)21-15(18)20-16(19)22(17)11-3-7-13(8-4-11)26-14-9-5-12(6-10-14)23(24)25/h3-10H,1-2H3,(H4,18,19,20,21)
InChIKey
FYNDEUXKOQOBSG-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1212 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12848 180.9
[M+Na]+ 393.11042 188.0
[M-H]- 369.11392 186.4
[M+NH4]+ 388.15502 189.5
[M+K]+ 409.08436 177.1
[M+H-H2O]+ 353.11846 175.0
[M+HCOO]- 415.11940 196.7
[M+CH3COO]- 429.13505 214.4
[M+Na-2H]- 391.09587 186.4
[M]+ 370.12065 177.7
[M]- 370.12175 177.7
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

No patent data available for this compound.