CID 9554693

Uc57

Structural Information

Molecular Formula
C16H15ClN2O2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/OCC=C
InChI
InChI=1S/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)/b18-10+
InChIKey
DJSIDTVOVQBTCC-VCHYOVAHSA-N
Compound name
N-[4-chloro-3-[(E)-prop-2-enoxyiminomethyl]phenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

334.0543 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06158 180.4
[M+Na]+ 357.04352 189.1
[M-H]- 333.04702 189.6
[M+NH4]+ 352.08812 196.5
[M+K]+ 373.01746 183.7
[M+H-H2O]+ 317.05156 173.7
[M+HCOO]- 379.05250 197.6
[M+CH3COO]- 393.06815 212.2
[M+Na-2H]- 355.02897 180.2
[M]+ 334.05375 187.3
[M]- 334.05485 187.3
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

patents stripe