CID 93532

Pefurazoate

Structural Information

Molecular Formula
C18H23N3O4
SMILES
CCC(C(=O)OCCCC=C)N(CC1=CC=CO1)C(=O)N2C=CN=C2
InChI
InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3
InChIKey
WBTYBAGIHOISOQ-UHFFFAOYSA-N
Compound name
pent-4-enyl 2-[furan-2-ylmethyl(imidazole-1-carbonyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

28277
Patents

345.16885 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.176126 184.6
[M+Na]+ 368.158068 189.1
[M-H]- 344.161574 190.6
[M+NH4]+ 363.202673 197.0
[M+K]+ 384.132008 188.9
[M+H-H2O]+ 328.166110 175.2
[M+HCOO]- 390.167051 207.0
[M+CH3COO]- 404.182701 213.6
[M+Na-2H]- 366.143516 183.5
[M]+ 345.16830142 191.6
[M]- 345.16939858 191.6
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