CID 389496

Nsc685782

Structural Information

Molecular Formula
C11H14N4O
SMILES
CC1=CC=C(C=C1)CC2=NN(C(=O)N2N)C
InChI
InChI=1S/C11H14N4O/c1-8-3-5-9(6-4-8)7-10-13-14(2)11(16)15(10)12/h3-6H,7,12H2,1-2H3
InChIKey
BRMWIDLRDKDPLF-UHFFFAOYSA-N
Compound name
4-amino-2-methyl-5-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.11676 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.12404 148.3
[M+Na]+ 241.10598 159.4
[M-H]- 217.10948 152.0
[M+NH4]+ 236.15058 164.8
[M+K]+ 257.07992 155.3
[M+H-H2O]+ 201.11402 139.8
[M+HCOO]- 263.11496 171.3
[M+CH3COO]- 277.13061 191.3
[M+Na-2H]- 239.09143 151.8
[M]+ 218.11621 149.3
[M]- 218.11731 149.3
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.