CID 9554695

Uc77

Structural Information

Molecular Formula
C16H17ClN2OS2
SMILES
CC1=C(SC=C1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/OC(C)C
InChI
InChI=1S/C16H17ClN2OS2/c1-10(2)20-18-9-12-8-13(4-5-14(12)17)19-16(21)15-11(3)6-7-22-15/h4-10H,1-3H3,(H,19,21)/b18-9+
InChIKey
RESAKFVTQFLGFK-GIJQJNRQSA-N
Compound name
N-[4-chloro-3-[(E)-propan-2-yloxyiminomethyl]phenyl]-3-methylthiophene-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

352.0471 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05438 181.2
[M+Na]+ 375.03632 189.2
[M-H]- 351.03982 189.4
[M+NH4]+ 370.08092 198.1
[M+K]+ 391.01026 182.3
[M+H-H2O]+ 335.04436 175.0
[M+HCOO]- 397.04530 192.0
[M+CH3COO]- 411.06095 215.8
[M+Na-2H]- 373.02177 178.1
[M]+ 352.04655 187.2
[M]- 352.04765 187.2
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