CID 9554692

Nsc641660

Structural Information

Molecular Formula
C16H17ClN2O2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/OC(C)C
InChI
InChI=1S/C16H17ClN2O2S/c1-10(2)21-18-9-12-8-13(4-5-15(12)17)19-16(22)14-6-7-20-11(14)3/h4-10H,1-3H3,(H,19,22)/b18-9+
InChIKey
GMMWMLRSGQSQHI-GIJQJNRQSA-N
Compound name
N-[4-chloro-3-[(E)-propan-2-yloxyiminomethyl]phenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.06992 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07720 181.2
[M+Na]+ 359.05914 189.3
[M-H]- 335.06264 190.6
[M+NH4]+ 354.10374 197.3
[M+K]+ 375.03308 185.1
[M+H-H2O]+ 319.06718 174.7
[M+HCOO]- 381.06812 197.3
[M+CH3COO]- 395.08377 213.9
[M+Na-2H]- 357.04459 180.1
[M]+ 336.06937 188.4
[M]- 336.07047 188.4
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

No patent data available for this compound.