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 182.2
[M+Na]+ 375.15398 189.1
[M-H]- 351.15748 188.0
[M+NH4]+ 370.19858 191.1
[M+K]+ 391.12792 179.2
[M+H-H2O]+ 335.16202 175.6
[M+HCOO]- 397.16296 202.8
[M+CH3COO]- 411.17861 213.8
[M+Na-2H]- 373.13943 188.8
[M]+ 352.16421 177.8
[M]- 352.16531 177.8
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.