CID 385285

Nsc676396

Structural Information

Molecular Formula
C16H18N4O3
SMILES
C1CC(C1)(CN2C=NC(=N2)C(=O)N)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H18N4O3/c17-13(21)14-18-11-20(19-14)9-16(7-4-8-16)10-23-15(22)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H2,17,21)
InChIKey
ZZVIHXSKOLGVFC-UHFFFAOYSA-N
Compound name
[1-[(3-carbamoyl-1,2,4-triazol-1-yl)methyl]cyclobutyl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.13788 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.14516 173.6
[M+Na]+ 337.12710 177.5
[M-H]- 313.13060 178.4
[M+NH4]+ 332.17170 179.8
[M+K]+ 353.10104 177.7
[M+H-H2O]+ 297.13514 158.2
[M+HCOO]- 359.13608 191.4
[M+CH3COO]- 373.15173 207.5
[M+Na-2H]- 335.11255 174.8
[M]+ 314.13733 181.6
[M]- 314.13843 181.6
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.