CID 10964675

[(isocyanomethyl)sulfanyl]benzene

Structural Information

Molecular Formula
C8H7NS
SMILES
[C-]#[N+]CSC1=CC=CC=C1
InChI
InChI=1S/C8H7NS/c1-9-7-10-8-5-3-2-4-6-8/h2-6H,7H2
InChIKey
PQLWVAZROIHXBB-UHFFFAOYSA-N
Compound name
isocyanomethylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

149.02992 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.037196 136.5
[M+Na]+ 172.019138 146.6
[M-H]- 148.022644 139.4
[M+NH4]+ 167.063743 155.5
[M+K]+ 187.993078 138.3
[M+H-H2O]+ 132.027180 129.3
[M+HCOO]- 194.028121 152.0
[M+CH3COO]- 208.043771 178.3
[M+Na-2H]- 170.004586 141.8
[M]+ 149.02937142 129.6
[M]- 149.03046858 129.6
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