CID 386447

Nsc678476

Structural Information

Molecular Formula
C10H11ClN4O
SMILES
CN1C(=O)N(C(=N1)CC2=CC=C(C=C2)Cl)N
InChI
InChI=1S/C10H11ClN4O/c1-14-10(16)15(12)9(13-14)6-7-2-4-8(11)5-3-7/h2-5H,6,12H2,1H3
InChIKey
LYHUILQYQFWADG-UHFFFAOYSA-N
Compound name
4-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.06213 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.06941 150.7
[M+Na]+ 261.05135 162.7
[M-H]- 237.05485 154.0
[M+NH4]+ 256.09595 167.0
[M+K]+ 277.02529 157.2
[M+H-H2O]+ 221.05939 142.4
[M+HCOO]- 283.06033 169.2
[M+CH3COO]- 297.07598 192.0
[M+Na-2H]- 259.03680 154.0
[M]+ 238.06158 153.1
[M]- 238.06268 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.