CID 145621

2-methyl-4-nitrophenyl isothiocyanate

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])N=C=S
InChI
InChI=1S/C8H6N2O2S/c1-6-4-7(10(11)12)2-3-8(6)9-5-13/h2-4H,1H3
InChIKey
JEWJPETZSUMXII-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

194.015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02228 136.9
[M+Na]+ 217.00422 150.1
[M+NH4]+ 212.04882 145.7
[M+K]+ 232.97816 144.1
[M-H]- 193.00772 141.3
[M+Na-2H]- 214.98967 143.6
[M]+ 194.01445 140.3
[M]- 194.01555 140.3
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

patents stripe