CID 97600

29366-78-7

Structural Information

Molecular Formula
C9H9N5O
SMILES
C1=CC=C(C(=C1)C2=NC(=NC(=N2)N)N)O
InChI
InChI=1S/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-3-1-2-4-6(5)15/h1-4,15H,(H4,10,11,12,13,14)
InChIKey
UFWLHIVKHDCSHZ-UHFFFAOYSA-N
Compound name
2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

60
Patents

203.0807 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08798 144.2
[M+Na]+ 226.06992 153.9
[M-H]- 202.07342 145.8
[M+NH4]+ 221.11452 157.7
[M+K]+ 242.04386 149.1
[M+H-H2O]+ 186.07796 135.4
[M+HCOO]- 248.07890 165.8
[M+CH3COO]- 262.09455 156.0
[M+Na-2H]- 224.05537 151.3
[M]+ 203.08015 140.5
[M]- 203.08125 140.5
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