CID 203540

Thiocyanic acid, 2,5-dichloro-4-(2-iodoacetamido)phenyl ester

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 167.7
[M+Na]+ 408.84365 173.2
[M-H]- 384.84715 165.7
[M+NH4]+ 403.88825 179.9
[M+K]+ 424.81759 172.5
[M+H-H2O]+ 368.85169 154.9
[M+HCOO]- 430.85263 171.4
[M+CH3COO]- 444.86828 213.9
[M+Na-2H]- 406.82910 157.8
[M]+ 385.85388 165.4
[M]- 385.85498 165.4
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.