CID 13813479

1-(isothiocyanatomethyl)-4-nitrobenzene

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
C1=CC(=CC=C1CN=C=S)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O2S/c11-10(12)8-3-1-7(2-4-8)5-9-6-13/h1-4H,5H2
InChIKey
JWOKKQMVHMZXEB-UHFFFAOYSA-N
Compound name
1-(isothiocyanatomethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

194.015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.022276 137.0
[M+Na]+ 217.004218 144.5
[M-H]- 193.007724 142.3
[M+NH4]+ 212.048823 156.4
[M+K]+ 232.978158 137.5
[M+H-H2O]+ 177.012260 135.0
[M+HCOO]- 239.013201 160.3
[M+CH3COO]- 253.028851 179.4
[M+Na-2H]- 214.989666 143.3
[M]+ 194.01445142 136.9
[M]- 194.01554858 136.9
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