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
2
Annotation Hits

79
References

2134
Patents

271.04153 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04881 156.3
[M+Na]+ 294.03075 162.7
[M-H]- 270.03425 164.3
[M+NH4]+ 289.07535 171.8
[M+K]+ 310.00469 153.5
[M+H-H2O]+ 254.03879 152.3
[M+HCOO]- 316.03973 180.3
[M+CH3COO]- 330.05538 196.2
[M+Na-2H]- 292.01620 163.0
[M]+ 271.04098 155.0
[M]- 271.04208 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.