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 126.9
[M+Na]+ 173.01438 135.7
[M-H]- 149.01788 132.0
[M+NH4]+ 168.05898 148.7
[M+K]+ 188.98832 132.3
[M+H-H2O]+ 133.02242 120.8
[M+HCOO]- 195.02336 149.9
[M+CH3COO]- 209.03901 179.4
[M+Na-2H]- 170.99983 132.2
[M]+ 150.02461 126.4
[M]- 150.02571 126.4
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