CID 75047

4-(dimethylamino)phenyl isothiocyanate

Structural Information

Molecular Formula
C9H10N2S
SMILES
CN(C)C1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3
InChIKey
HRDJPEMAGYHSJR-UHFFFAOYSA-N
Compound name
4-isothiocyanato-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

283
Patents

178.05647 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.06375 138.0
[M+Na]+ 201.04569 149.9
[M+NH4]+ 196.09029 147.5
[M+K]+ 217.01963 140.8
[M-H]- 177.04919 142.4
[M+Na-2H]- 199.03114 145.6
[M]+ 178.05592 141.4
[M]- 178.05702 141.4
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