CID 520515

3125-71-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

177.02484 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 134.3
[M+Na]+ 200.01406 143.0
[M-H]- 176.01756 139.9
[M+NH4]+ 195.05866 155.5
[M+K]+ 215.98800 140.0
[M+H-H2O]+ 160.02210 128.3
[M+HCOO]- 222.02304 155.8
[M+CH3COO]- 236.03869 183.2
[M+Na-2H]- 197.99951 138.1
[M]+ 177.02429 136.5
[M]- 177.02539 136.5
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