CID 3066001

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

Structural Information

Molecular Formula
C18H20N6O2
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)CC3=CC=C(C=C3)[N+](=O)[O-])N)N)C
InChI
InChI=1S/C18H20N6O2/c1-18(2)22-16(19)21-17(20)23(18)14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)24(25)26/h3-10H,11H2,1-2H3,(H4,19,20,21,22)
InChIKey
LOKKNJCYMIHYFF-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[4-[(4-nitrophenyl)methyl]phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16476 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17204 180.8
[M+Na]+ 375.15398 195.4
[M+NH4]+ 370.19858 188.2
[M+K]+ 391.12792 189.6
[M-H]- 351.15748 187.8
[M+Na-2H]- 373.13943 191.0
[M]+ 352.16421 184.8
[M]- 352.16531 184.8
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.