CID 60148521

1962178-27-3

Structural Information

Molecular Formula
C16H16ClN5O3
SMILES
COC1=C(C=C(C=C1)C2=C(N=CO2)C(=O)NCCCN3C=NC=N3)Cl
InChI
InChI=1S/C16H16ClN5O3/c1-24-13-4-3-11(7-12(13)17)15-14(20-10-25-15)16(23)19-5-2-6-22-9-18-8-21-22/h3-4,7-10H,2,5-6H2,1H3,(H,19,23)
InChIKey
RQFYFNAGNBUGFC-UHFFFAOYSA-N
Compound name
5-(3-chloro-4-methoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

4
Patents

361.09418 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10146 180.6
[M+Na]+ 384.08340 190.3
[M-H]- 360.08690 187.0
[M+NH4]+ 379.12800 190.3
[M+K]+ 400.05734 186.1
[M+H-H2O]+ 344.09144 169.8
[M+HCOO]- 406.09238 198.2
[M+CH3COO]- 420.10803 191.3
[M+Na-2H]- 382.06885 182.4
[M]+ 361.09363 188.5
[M]- 361.09473 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe