CID 610837

2-methoxy-4-nitrophenyl isothiocyanate

Structural Information

Molecular Formula
C8H6N2O3S
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])N=C=S
InChI
InChI=1S/C8H6N2O3S/c1-13-8-4-6(10(11)12)2-3-7(8)9-5-14/h2-4H,1H3
InChIKey
NXWXXLFRMVILJN-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-methoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

210.00992 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.017196 140.0
[M+Na]+ 232.999138 148.2
[M-H]- 209.002644 145.6
[M+NH4]+ 228.043743 158.9
[M+K]+ 248.973078 141.5
[M+H-H2O]+ 193.007180 137.9
[M+HCOO]- 255.008121 163.4
[M+CH3COO]- 269.023771 182.5
[M+Na-2H]- 230.984586 145.9
[M]+ 210.00937142 141.6
[M]- 210.01046858 141.6
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

patents stripe