CID 22401

Methiotriazamine

Structural Information

Molecular Formula
C12H17N5S
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)SC)N)N)C
InChI
InChI=1S/C12H17N5S/c1-12(2)16-10(13)15-11(14)17(12)8-4-6-9(18-3)7-5-8/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKey
GYXWUBHCYWWAOK-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-(4-methylsulfanylphenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

263.12045 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12773 158.8
[M+Na]+ 286.10967 168.8
[M-H]- 262.11317 161.5
[M+NH4]+ 281.15427 173.7
[M+K]+ 302.08361 163.1
[M+H-H2O]+ 246.11771 150.7
[M+HCOO]- 308.11865 174.1
[M+CH3COO]- 322.13430 169.9
[M+Na-2H]- 284.09512 161.7
[M]+ 263.11990 158.2
[M]- 263.12100 158.2
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