CID 3065986

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

Structural Information

Molecular Formula
C17H18N6O3
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)OC3=CC=C(C=C3)[N+](=O)[O-])N)N)C
InChI
InChI=1S/C17H18N6O3/c1-17(2)21-15(18)20-16(19)22(17)11-3-7-13(8-4-11)26-14-9-5-12(6-10-14)23(24)25/h3-10H,1-2H3,(H4,18,19,20,21)
InChIKey
QNTIWVRCIRWNAP-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[4-(4-nitrophenoxy)phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.14404 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15132 180.6
[M+Na]+ 377.13326 187.6
[M-H]- 353.13676 186.5
[M+NH4]+ 372.17786 189.2
[M+K]+ 393.10720 178.6
[M+H-H2O]+ 337.14130 173.9
[M+HCOO]- 399.14224 201.6
[M+CH3COO]- 413.15789 213.1
[M+Na-2H]- 375.11871 187.9
[M]+ 354.14349 177.1
[M]- 354.14459 177.1
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.