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

11
Patents

150.02516 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.032436 126.9
[M+Na]+ 173.014378 135.7
[M-H]- 149.017884 132.0
[M+NH4]+ 168.058983 148.7
[M+K]+ 188.988318 132.3
[M+H-H2O]+ 133.022420 120.8
[M+HCOO]- 195.023361 149.9
[M+CH3COO]- 209.039011 179.4
[M+Na-2H]- 170.999826 132.2
[M]+ 150.02461142 126.4
[M]- 150.02570858 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