CID 203489

14556-88-8

Structural Information

Molecular Formula
C9H5Br2IN2OS
SMILES
C1=C(C(=CC(=C1Br)SC#N)Br)NC(=O)CI
InChI
InChI=1S/C9H5Br2IN2OS/c10-5-2-8(16-4-13)6(11)1-7(5)14-9(15)3-12/h1-2H,3H2,(H,14,15)
InChIKey
NFUGUEAPHPQLIB-UHFFFAOYSA-N
Compound name
[2,5-dibromo-4-[(2-iodoacetyl)amino]phenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.75342 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.76070 147.4
[M+Na]+ 496.74264 155.1
[M-H]- 472.74614 147.1
[M+NH4]+ 491.78724 159.5
[M+K]+ 512.71658 143.0
[M+H-H2O]+ 456.75068 145.2
[M+HCOO]- 518.75162 157.6
[M+CH3COO]- 532.76727 225.6
[M+Na-2H]- 494.72809 143.5
[M]+ 473.75287 171.8
[M]- 473.75397 171.8
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.