CID 141398

4-nitrobenzoyl isothiocyanate

Structural Information

Molecular Formula
C8H4N2O3S
SMILES
C1=CC(=CC=C1C(=O)N=C=S)[N+](=O)[O-]
InChI
InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-1-3-7(4-2-6)10(12)13/h1-4H
InChIKey
UNYZFXQNOYBLFS-UHFFFAOYSA-N
Compound name
4-nitrobenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

207.99426 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.00154 139.8
[M+Na]+ 230.98348 147.2
[M-H]- 206.98698 145.2
[M+NH4]+ 226.02808 158.4
[M+K]+ 246.95742 140.4
[M+H-H2O]+ 190.99152 137.7
[M+HCOO]- 252.99246 162.4
[M+CH3COO]- 267.00811 180.4
[M+Na-2H]- 228.96893 145.3
[M]+ 207.99371 139.6
[M]- 207.99481 139.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe