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]+ 422.04912 196.1
[M+Na]+ 444.03106 201.6
[M-H]- 420.03456 202.1
[M+NH4]+ 439.07566 207.3
[M+K]+ 460.00500 194.0
[M+H-H2O]+ 404.03910 190.1
[M+HCOO]- 466.04004 204.4
[M+CH3COO]- 480.05569 227.9
[M+Na-2H]- 442.01651 193.2
[M]+ 421.04129 199.3
[M]- 421.04239 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.