CID 122465

29711-79-3

Structural Information

Molecular Formula
C13H12N2S
SMILES
CN(C)C1=CC=C(C2=CC=CC=C21)N=C=S
InChI
InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3
InChIKey
SMZHGTXTWIAKGS-UHFFFAOYSA-N
Compound name
4-isothiocyanato-N,N-dimethylnaphthalen-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

148
Patents

228.07211 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07939 147.6
[M+Na]+ 251.06133 156.3
[M-H]- 227.06483 155.2
[M+NH4]+ 246.10593 168.4
[M+K]+ 267.03527 152.7
[M+H-H2O]+ 211.06937 140.6
[M+HCOO]- 273.07031 169.8
[M+CH3COO]- 287.08596 200.2
[M+Na-2H]- 249.04678 153.3
[M]+ 228.07156 150.9
[M]- 228.07266 150.9
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