CID 5272757

Schembl9804007

Structural Information

Molecular Formula
C19H24N4O2
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)N3C=NC=N3
InChI
InChI=1S/C19H24N4O2/c1-16-13-19(25-22-16)7-5-3-2-4-6-12-24-18-10-8-17(9-11-18)23-15-20-14-21-23/h8-11,13-15H,2-7,12H2,1H3
InChIKey
KPCLGRNMCTWCIJ-UHFFFAOYSA-N
Compound name
3-methyl-5-[7-[4-(1,2,4-triazol-1-yl)phenoxy]heptyl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

340.1899 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.19718 179.8
[M+Na]+ 363.17912 188.0
[M-H]- 339.18262 185.2
[M+NH4]+ 358.22372 189.9
[M+K]+ 379.15306 184.1
[M+H-H2O]+ 323.18716 168.6
[M+HCOO]- 385.18810 200.8
[M+CH3COO]- 399.20375 190.3
[M+Na-2H]- 361.16457 181.6
[M]+ 340.18935 187.0
[M]- 340.19045 187.0
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

patents stripe