CID 3071805

Vufb 17699

Structural Information

Molecular Formula
C16H16N2S
SMILES
CN(C)CC1=CC=CC=C1SC2=CC=CC(=C2)C#N
InChI
InChI=1S/C16H16N2S/c1-18(2)12-14-7-3-4-9-16(14)19-15-8-5-6-13(10-15)11-17/h3-10H,12H2,1-2H3
InChIKey
KHLABYGHUVHGEI-UHFFFAOYSA-N
Compound name
3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.10342 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11070 168.0
[M+Na]+ 291.09264 177.9
[M-H]- 267.09614 175.1
[M+NH4]+ 286.13724 183.8
[M+K]+ 307.06658 172.4
[M+H-H2O]+ 251.10068 153.9
[M+HCOO]- 313.10162 184.3
[M+CH3COO]- 327.11727 213.3
[M+Na-2H]- 289.07809 169.6
[M]+ 268.10287 165.8
[M]- 268.10397 165.8
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

No patent data available for this compound.