CID 456599

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

Structural Information

Molecular Formula
C11H14N6O2
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)[N+](=O)[O-])N)N)C
InChI
InChI=1S/C11H14N6O2/c1-11(2)15-9(12)14-10(13)16(11)7-3-5-8(6-4-7)17(18)19/h3-6H,1-2H3,(H4,12,13,14,15)
InChIKey
VBQIIQBXWKJQKX-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

262.11783 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.125106 155.4
[M+Na]+ 285.107048 163.7
[M-H]- 261.110554 158.5
[M+NH4]+ 280.151653 168.5
[M+K]+ 301.080988 155.9
[M+H-H2O]+ 245.115090 151.2
[M+HCOO]- 307.116031 177.4
[M+CH3COO]- 321.131681 195.5
[M+Na-2H]- 283.092496 163.7
[M]+ 262.11728142 150.9
[M]- 262.11837858 150.9
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.