CID 201773

2-nitro-4-chlorobenzylthiocyanate

Structural Information

Molecular Formula
C8H5ClN2O2S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])CSC#N
InChI
InChI=1S/C8H5ClN2O2S/c9-7-2-1-6(4-14-5-10)8(3-7)11(12)13/h1-3H,4H2
InChIKey
YEEKANGTDBHSKW-UHFFFAOYSA-N
Compound name
(4-chloro-2-nitrophenyl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.97603 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.983306 152.2
[M+Na]+ 250.965248 162.9
[M-H]- 226.968754 156.3
[M+NH4]+ 246.009853 169.2
[M+K]+ 266.939188 154.9
[M+H-H2O]+ 210.973290 145.3
[M+HCOO]- 272.974231 165.1
[M+CH3COO]- 286.989881 193.1
[M+Na-2H]- 248.950696 155.7
[M]+ 227.97548142 149.6
[M]- 227.97657858 149.6
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.