CID 407234

Nsc3081

Structural Information

Molecular Formula
C15H22ClN5
SMILES
CCCCCCC1N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N
InChI
InChI=1S/C15H22ClN5/c1-2-3-4-5-6-13-19-14(17)20-15(18)21(13)12-9-7-11(16)8-10-12/h7-10,13H,2-6H2,1H3,(H4,17,18,19,20)
InChIKey
PTYUSCVACAGDKF-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-hexyl-2H-1,3,5-triazine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.15637 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16365 175.7
[M+Na]+ 330.14559 183.6
[M-H]- 306.14909 177.1
[M+NH4]+ 325.19019 186.7
[M+K]+ 346.11953 176.5
[M+H-H2O]+ 290.15363 165.9
[M+HCOO]- 352.15457 190.3
[M+CH3COO]- 366.17022 210.5
[M+Na-2H]- 328.13104 177.6
[M]+ 307.15582 175.4
[M]- 307.15692 175.4
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

No patent data available for this compound.