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

8
Patents

177.06122 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06850 134.2
[M+Na]+ 200.05044 144.4
[M-H]- 176.05394 140.3
[M+NH4]+ 195.09504 156.3
[M+K]+ 216.02438 140.9
[M+H-H2O]+ 160.05848 128.6
[M+HCOO]- 222.05942 155.9
[M+CH3COO]- 236.07507 186.6
[M+Na-2H]- 198.03589 137.4
[M]+ 177.06067 137.4
[M]- 177.06177 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