CID 203540

14664-96-1

Structural Information

Molecular Formula
C9H5Cl2IN2OS
SMILES
C1=C(C(=CC(=C1Cl)SC#N)Cl)NC(=O)CI
InChI
InChI=1S/C9H5Cl2IN2OS/c10-5-2-8(16-4-13)6(11)1-7(5)14-9(15)3-12/h1-2H,3H2,(H,14,15)
InChIKey
YKTRVOONKYSFDP-UHFFFAOYSA-N
Compound name
[2,5-dichloro-4-[(2-iodoacetyl)amino]phenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.85443 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.86171 160.7
[M+Na]+ 408.84365 166.2
[M+NH4]+ 403.88825 162.2
[M+K]+ 424.81759 158.0
[M-H]- 384.84715 151.1
[M+Na-2H]- 406.82910 153.3
[M]+ 385.85388 157.9
[M]- 385.85498 157.9
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.