CID 33488

Amoscanate

Structural Information

Molecular Formula
C13H9N3O2S
SMILES
C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S
InChI
InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H
InChIKey
DKVNAGXPRSYHLB-UHFFFAOYSA-N
Compound name
4-isothiocyanato-N-(4-nitrophenyl)aniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

79
References

2142
Patents

271.04153 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.048806 156.3
[M+Na]+ 294.030748 162.7
[M-H]- 270.034254 164.3
[M+NH4]+ 289.075353 171.8
[M+K]+ 310.004688 153.5
[M+H-H2O]+ 254.038790 152.3
[M+HCOO]- 316.039731 180.3
[M+CH3COO]- 330.055381 196.2
[M+Na-2H]- 292.016196 163.0
[M]+ 271.04098142 155.0
[M]- 271.04207858 155.0
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