CID 203490

14556-93-5

Structural Information

Molecular Formula
C11H11IN2O3S
SMILES
COC1=CC(=C(C=C1NC(=O)CI)OC)SC#N
InChI
InChI=1S/C11H11IN2O3S/c1-16-8-4-10(18-6-13)9(17-2)3-7(8)14-11(15)5-12/h3-4H,5H2,1-2H3,(H,14,15)
InChIKey
YFLUORKLAPWOFK-UHFFFAOYSA-N
Compound name
[4-[(2-iodoacetyl)amino]-2,5-dimethoxyphenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.95352 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.96080 175.6
[M+Na]+ 400.94274 178.6
[M-H]- 376.94624 173.2
[M+NH4]+ 395.98734 186.4
[M+K]+ 416.91668 181.4
[M+H-H2O]+ 360.95078 159.6
[M+HCOO]- 422.95172 186.6
[M+CH3COO]- 436.96737 215.8
[M+Na-2H]- 398.92819 165.0
[M]+ 377.95297 173.3
[M]- 377.95407 173.3
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.