CID 83306

(4-nitrophenyl)methyl thiocyanate

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
C1=CC(=CC=C1CSC#N)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
InChIKey
NUMYTLIHYKESKM-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

51
Patents

194.015 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.022276 146.4
[M+Na]+ 217.004218 156.0
[M-H]- 193.007724 150.4
[M+NH4]+ 212.048823 163.7
[M+K]+ 232.978158 149.4
[M+H-H2O]+ 177.012260 138.1
[M+HCOO]- 239.013201 163.3
[M+CH3COO]- 253.028851 188.7
[M+Na-2H]- 214.989666 151.0
[M]+ 194.01445142 141.7
[M]- 194.01554858 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe