CID 16073784

Chembl278587

Structural Information

Molecular Formula
C11H15N5O
SMILES
CC1(N=C(N=C(N1C2=CC(=CC=C2)O)N)N)C
InChI
InChI=1S/C11H15N5O/c1-11(2)15-9(12)14-10(13)16(11)7-4-3-5-8(17)6-7/h3-6,17H,1-2H3,(H4,12,13,14,15)
InChIKey
ZABBYEDOZROWQJ-UHFFFAOYSA-N
Compound name
3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

233.12766 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.13494 154.5
[M+Na]+ 256.11688 164.2
[M-H]- 232.12038 156.2
[M+NH4]+ 251.16148 169.2
[M+K]+ 272.09082 159.7
[M+H-H2O]+ 216.12492 146.3
[M+HCOO]- 278.12586 174.1
[M+CH3COO]- 292.14151 194.3
[M+Na-2H]- 254.10233 159.9
[M]+ 233.12711 151.0
[M]- 233.12821 151.0
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

patents stripe