CID 16073814

6,6-dimethyl-1-[4-(5-methylsulfanylpentoxy)phenyl]-1,3,5-triazine-2,4-diamine

Structural Information

Molecular Formula
C17H27N5OS
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)OCCCCCSC)N)N)C
InChI
InChI=1S/C17H27N5OS/c1-17(2)21-15(18)20-16(19)22(17)13-7-9-14(10-8-13)23-11-5-4-6-12-24-3/h7-10H,4-6,11-12H2,1-3H3,(H4,18,19,20,21)
InChIKey
PUNNQEGYEDODKK-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[4-(5-methylsulfanylpentoxy)phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.19363 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.20091 182.1
[M+Na]+ 372.18285 189.4
[M-H]- 348.18635 183.7
[M+NH4]+ 367.22745 193.3
[M+K]+ 388.15679 183.4
[M+H-H2O]+ 332.19089 172.8
[M+HCOO]- 394.19183 196.0
[M+CH3COO]- 408.20748 218.0
[M+Na-2H]- 370.16830 182.9
[M]+ 349.19308 184.5
[M]- 349.19418 184.5
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.