CID 28065296

(4-isothiocyanatophenyl)(3-methylphenyl)amine

Structural Information

Molecular Formula
C14H12N2S
SMILES
CC1=CC(=CC=C1)NC2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C14H12N2S/c1-11-3-2-4-14(9-11)16-13-7-5-12(6-8-13)15-10-17/h2-9,16H,1H3
InChIKey
IKNZSUFASUBAOW-UHFFFAOYSA-N
Compound name
N-(4-isothiocyanatophenyl)-3-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

240.07211 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07939 151.7
[M+Na]+ 263.06133 160.0
[M-H]- 239.06483 160.1
[M+NH4]+ 258.10593 170.0
[M+K]+ 279.03527 154.4
[M+H-H2O]+ 223.06937 143.9
[M+HCOO]- 285.07031 174.7
[M+CH3COO]- 299.08596 198.0
[M+Na-2H]- 261.04678 156.6
[M]+ 240.07156 152.7
[M]- 240.07266 152.7
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