CID 87976

2,6-dimethylphenyl isothiocyanate

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=C(C(=CC=C1)C)N=C=S
InChI
InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
InChIKey
UULUECCNPPJFBU-UHFFFAOYSA-N
Compound name
2-isothiocyanato-1,3-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

337
Patents

163.04558 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 133.9
[M+Na]+ 186.03480 147.4
[M+NH4]+ 181.07940 143.8
[M+K]+ 202.00874 137.5
[M-H]- 162.03830 137.9
[M+Na-2H]- 184.02025 141.4
[M]+ 163.04503 137.5
[M]- 163.04613 137.5
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