CID 140139

4-methylbenzoyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

177.02484 Da
Monoisotopic Mass

3.6
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

literature stripe

Patent stripe

patents stripe