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

26
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 134.5
[M+Na]+ 200.01406 143.3
[M-H]- 176.01756 140.2
[M+NH4]+ 195.05866 155.8
[M+K]+ 215.98800 140.3
[M+H-H2O]+ 160.02210 128.5
[M+HCOO]- 222.02304 156.0
[M+CH3COO]- 236.03869 182.6
[M+Na-2H]- 197.99951 138.3
[M]+ 177.02429 136.6
[M]- 177.02539 136.6
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