CID 208262

31850-87-0

Structural Information

Molecular Formula
C14H9Cl2N3OS
SMILES
C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)SC#N
InChI
InChI=1S/C14H9Cl2N3OS/c15-12-6-3-10(7-13(12)16)19-14(20)18-9-1-4-11(5-2-9)21-8-17/h1-7H,(H2,18,19,20)
InChIKey
KHRMERYAUUFNPF-UHFFFAOYSA-N
Compound name
[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.98434 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.99162 181.0
[M+Na]+ 359.97356 192.2
[M-H]- 335.97706 186.7
[M+NH4]+ 355.01816 194.7
[M+K]+ 375.94750 184.2
[M+H-H2O]+ 319.98160 169.3
[M+HCOO]- 381.98254 189.2
[M+CH3COO]- 395.99819 218.1
[M+Na-2H]- 357.95901 181.8
[M]+ 336.98379 179.7
[M]- 336.98489 179.7
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.