CID 211738

23543-10-4

Structural Information

Molecular Formula
C10H8Cl2N2O2S
SMILES
COC1=CC(=C(C=C1NC(=O)CCl)Cl)SC#N
InChI
InChI=1S/C10H8Cl2N2O2S/c1-16-8-3-9(17-5-13)6(12)2-7(8)14-10(15)4-11/h2-3H,4H2,1H3,(H,14,15)
InChIKey
YTSXPYFVTVGBFK-UHFFFAOYSA-N
Compound name
[2-chloro-4-[(2-chloroacetyl)amino]-5-methoxyphenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.96835 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.97563 161.6
[M+Na]+ 312.95757 173.4
[M-H]- 288.96107 165.7
[M+NH4]+ 308.00217 177.8
[M+K]+ 328.93151 168.0
[M+H-H2O]+ 272.96561 151.6
[M+HCOO]- 334.96655 169.3
[M+CH3COO]- 348.98220 209.5
[M+Na-2H]- 310.94302 162.3
[M]+ 289.96780 163.1
[M]- 289.96890 163.1
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.