CID 59856

Cisconazole

Structural Information

Molecular Formula
C19H15F3N2OS
SMILES
C1=CC(=C(C(=C1)F)CO[C@H]2[C@H](SC3=C2C=C(C=C3)F)CN4C=CN=C4)F
InChI
InChI=1S/C19H15F3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2/t18-,19-/m1/s1
InChIKey
INJPEINGXBVKEB-RTBURBONSA-N
Compound name
1-[[(2R,3R)-3-[(2,6-difluorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

561
Patents

376.08572 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.092996 183.2
[M+Na]+ 399.074938 194.7
[M-H]- 375.078444 188.8
[M+NH4]+ 394.119543 198.4
[M+K]+ 415.048878 187.5
[M+H-H2O]+ 359.082980 172.8
[M+HCOO]- 421.083921 197.1
[M+CH3COO]- 435.099571 193.8
[M+Na-2H]- 397.060386 179.2
[M]+ 376.08517142 184.9
[M]- 376.08626858 184.9
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