CID 140501

2,4,5-trimethylphenyl isothiocyanate

Structural Information

Molecular Formula
C10H11NS
SMILES
CC1=CC(=C(C=C1C)N=C=S)C
InChI
InChI=1S/C10H11NS/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3
InChIKey
STZONCTUVBZNCF-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2,4,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

177.06122 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.068496 134.2
[M+Na]+ 200.050438 144.4
[M-H]- 176.053944 140.3
[M+NH4]+ 195.095043 156.3
[M+K]+ 216.024378 140.9
[M+H-H2O]+ 160.058480 128.6
[M+HCOO]- 222.059421 155.9
[M+CH3COO]- 236.075071 186.6
[M+Na-2H]- 198.035886 137.4
[M]+ 177.06067142 137.4
[M]- 177.06176858 137.4
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