CID 427328

Chembl266319

Structural Information

Molecular Formula
C12H17N5O
SMILES
CC1(N=C(N=C(N1C2=CC(=CC=C2)OC)N)N)C
InChI
InChI=1S/C12H17N5O/c1-12(2)16-10(13)15-11(14)17(12)8-5-4-6-9(7-8)18-3/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKey
IANXQZFGCPHWLQ-UHFFFAOYSA-N
Compound name
1-(3-methoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

3
Patents

247.14331 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.15059 158.2
[M+Na]+ 270.13253 167.8
[M-H]- 246.13603 161.0
[M+NH4]+ 265.17713 173.0
[M+K]+ 286.10647 164.0
[M+H-H2O]+ 230.14057 149.3
[M+HCOO]- 292.14151 178.9
[M+CH3COO]- 306.15716 199.6
[M+Na-2H]- 268.11798 163.5
[M]+ 247.14276 156.7
[M]- 247.14386 156.7
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