CID 385482

Nsc676718

Structural Information

Molecular Formula
C12H13N3O
SMILES
C1CC1N2C(=NNC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C12H13N3O/c16-12-14-13-11(15(12)10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16)
InChIKey
WNKAAYZOEWHWND-UHFFFAOYSA-N
Compound name
3-benzyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.10587 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.11315 152.5
[M+Na]+ 238.09509 163.5
[M-H]- 214.09859 158.0
[M+NH4]+ 233.13969 163.4
[M+K]+ 254.06903 157.3
[M+H-H2O]+ 198.10313 143.6
[M+HCOO]- 260.10407 173.8
[M+CH3COO]- 274.11972 164.3
[M+Na-2H]- 236.08054 156.7
[M]+ 215.10532 153.6
[M]- 215.10642 153.6
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.