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

12
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 136.4
[M+Na]+ 217.00422 144.8
[M-H]- 193.00772 142.1
[M+NH4]+ 212.04882 156.1
[M+K]+ 232.97816 137.8
[M+H-H2O]+ 177.01226 134.7
[M+HCOO]- 239.01320 159.7
[M+CH3COO]- 253.02885 180.5
[M+Na-2H]- 214.98967 142.2
[M]+ 194.01445 136.7
[M]- 194.01555 136.7
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