CID 386634

Nsc679088

Structural Information

Molecular Formula
C18H18N4O2
SMILES
CC(C1=CC=CC=C1)OC(=O)NCN2C=C(N=N2)C3=CC=CC=C3
InChI
InChI=1S/C18H18N4O2/c1-14(15-8-4-2-5-9-15)24-18(23)19-13-22-12-17(20-21-22)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,19,23)
InChIKey
GGQNLONNVHMOBA-UHFFFAOYSA-N
Compound name
1-phenylethyl N-[(4-phenyltriazol-1-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.14297 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15025 174.8
[M+Na]+ 345.13219 180.4
[M-H]- 321.13569 180.6
[M+NH4]+ 340.17679 185.4
[M+K]+ 361.10613 176.0
[M+H-H2O]+ 305.14023 163.5
[M+HCOO]- 367.14117 195.6
[M+CH3COO]- 381.15682 184.6
[M+Na-2H]- 343.11764 178.3
[M]+ 322.14242 175.3
[M]- 322.14352 175.3
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.