CID 9554696

9es58kv6yb

Structural Information

Molecular Formula
C17H19ClN2O2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/OC(C)(C)C
InChI
InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
InChIKey
PLGIIOKXCKDKEU-VXLYETTFSA-N
Compound name
N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

5
Patents

350.08557 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09285 186.1
[M+Na]+ 373.07479 194.5
[M-H]- 349.07829 195.5
[M+NH4]+ 368.11939 201.8
[M+K]+ 389.04873 190.0
[M+H-H2O]+ 333.08283 179.7
[M+HCOO]- 395.08377 201.3
[M+CH3COO]- 409.09942 215.7
[M+Na-2H]- 371.06024 186.5
[M]+ 350.08502 193.5
[M]- 350.08612 193.5
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