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

22
Patents

177.02484 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.032116 134.5
[M+Na]+ 200.014058 143.3
[M-H]- 176.017564 140.2
[M+NH4]+ 195.058663 155.8
[M+K]+ 215.987998 140.3
[M+H-H2O]+ 160.022100 128.5
[M+HCOO]- 222.023041 156.0
[M+CH3COO]- 236.038691 182.6
[M+Na-2H]- 197.999506 138.3
[M]+ 177.02429142 136.6
[M]- 177.02538858 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