CID 141397

3-methylbenzoyl isothiocyanate

Structural Information

Molecular Formula
C9H7NOS
SMILES
CC1=CC(=CC=C1)C(=O)N=C=S
InChI
InChI=1S/C9H7NOS/c1-7-3-2-4-8(5-7)9(11)10-6-12/h2-5H,1H3
InChIKey
DXKOLJYVHYILGA-UHFFFAOYSA-N
Compound name
3-methylbenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

177.02484 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 137.1
[M+Na]+ 200.01406 149.5
[M+NH4]+ 195.05866 146.0
[M+K]+ 215.98800 140.6
[M-H]- 176.01756 140.1
[M+Na-2H]- 197.99951 143.9
[M]+ 177.02429 140.1
[M]- 177.02539 140.1
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