CID 123978413

1-[(isocyanomethyl)sulfanyl]-2-methoxybenzene

Structural Information

Molecular Formula
C9H9NOS
SMILES
COC1=CC=CC=C1SC[N+]#[C-]
InChI
InChI=1S/C9H9NOS/c1-10-7-12-9-6-4-3-5-8(9)11-2/h3-6H,7H2,2H3
InChIKey
JNVYKHCAQCKTBG-UHFFFAOYSA-N
Compound name
1-(isocyanomethylsulfanyl)-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

179.04048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.047756 143.3
[M+Na]+ 202.029698 153.4
[M-H]- 178.033204 146.2
[M+NH4]+ 197.074303 161.4
[M+K]+ 218.003638 145.5
[M+H-H2O]+ 162.037740 135.9
[M+HCOO]- 224.038681 158.6
[M+CH3COO]- 238.054331 183.6
[M+Na-2H]- 200.015146 147.7
[M]+ 179.03993142 138.1
[M]- 179.04102858 138.1
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