CID 135438601

38862-29-2

Structural Information

Molecular Formula
C3H3ClN4O
SMILES
C1(=NC(=O)NC(=N1)Cl)N
InChI
InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)
InChIKey
GHCVXTFBVDVFGE-UHFFFAOYSA-N
Compound name
4-amino-6-chloro-1H-1,3,5-triazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1498
Patents

145.99954 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.00682 123.6
[M+Na]+ 168.98876 135.2
[M-H]- 144.99226 122.2
[M+NH4]+ 164.03336 140.9
[M+K]+ 184.96270 130.9
[M+H-H2O]+ 128.99680 117.2
[M+HCOO]- 190.99774 140.7
[M+CH3COO]- 205.01339 170.5
[M+Na-2H]- 166.97421 131.8
[M]+ 145.99899 122.4
[M]- 146.00009 122.4
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