CID 117078

71215-88-8

Structural Information

Molecular Formula

C₈H₆N₂O₂S

SMILES

CC1=CC(=C(C=C1)SC#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2S/c1-6-2-3-8(13-5-9)7(4-6)10(11)12/h2-4H,1H3

InChIKey

FOUCYKKDWSELGL-UHFFFAOYSA-N

Compound name

(4-methyl-2-nitrophenyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.015 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	195.02228	145.9
[M+Na]+	217.00422	156.2
[M-H]-	193.00772	150.2
[M+NH4]+	212.04882	163.4
[M+K]+	232.97816	149.7
[M+H-H2O]+	177.01226	137.8
[M+HCOO]-	239.01320	162.8
[M+CH3COO]-	253.02885	189.7
[M+Na-2H]-	214.98967	149.9
[M]+	194.01445	141.5
[M]-	194.01555	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe