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]+ 228.98331 152.2
[M+Na]+ 250.96525 162.9
[M-H]- 226.96875 156.3
[M+NH4]+ 246.00985 169.2
[M+K]+ 266.93919 154.9
[M+H-H2O]+ 210.97329 145.3
[M+HCOO]- 272.97423 165.1
[M+CH3COO]- 286.98988 193.1
[M+Na-2H]- 248.95070 155.7
[M]+ 227.97548 149.6
[M]- 227.97658 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.