CID 135409107

Nsc658307

Structural Information

Molecular Formula
C19H17Cl2N3O2S
SMILES
CC1=CC=CC=C1NC(=O)/C(=C(\C)/O)/C=N/C(=S)NC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C19H17Cl2N3O2S/c1-11-5-3-4-6-17(11)24-18(26)14(12(2)25)10-22-19(27)23-13-7-8-15(20)16(21)9-13/h3-10,25H,1-2H3,(H,23,27)(H,24,26)/b14-12+,22-10+
InChIKey
GKDDOSKNOJHEFE-QNRIVBIQSA-N
Compound name
(E)-2-[(E)-(3,4-dichlorophenyl)carbamothioyliminomethyl]-3-hydroxy-N-(2-methylphenyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.04184 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.049116 196.1
[M+Na]+ 444.031058 201.6
[M-H]- 420.034564 202.1
[M+NH4]+ 439.075663 207.3
[M+K]+ 460.004998 194.0
[M+H-H2O]+ 404.039100 190.1
[M+HCOO]- 466.040041 204.4
[M+CH3COO]- 480.055691 227.9
[M+Na-2H]- 442.016506 193.2
[M]+ 421.04129142 199.3
[M]- 421.04238858 199.3
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

No patent data available for this compound.