CID 53175

3-isothiocyanatobenzenamine

Structural Information

Molecular Formula
C7H6N2S
SMILES
C1=CC(=CC(=C1)N=C=S)N
InChI
InChI=1S/C7H6N2S/c8-6-2-1-3-7(4-6)9-5-10/h1-4H,8H2
InChIKey
WVVXNESNQXEEQV-UHFFFAOYSA-N
Compound name
3-isothiocyanatoaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

150.02516 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03244 128.8
[M+Na]+ 173.01438 140.7
[M+NH4]+ 168.05898 138.3
[M+K]+ 188.98832 131.8
[M-H]- 149.01788 132.8
[M+Na-2H]- 170.99983 136.2
[M]+ 150.02461 131.9
[M]- 150.02571 131.9
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