CID 13416379

[(isocyanatomethyl)sulfanyl]benzene

Structural Information

Molecular Formula
C8H7NOS
SMILES
C1=CC=C(C=C1)SCN=C=O
InChI
InChI=1S/C8H7NOS/c10-6-9-7-11-8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
FZBACRCGFBPVRE-UHFFFAOYSA-N
Compound name
isocyanatomethylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

165.02484 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 130.9
[M+Na]+ 188.01406 139.2
[M-H]- 164.01756 136.2
[M+NH4]+ 183.05866 152.4
[M+K]+ 203.98800 136.6
[M+H-H2O]+ 148.02210 124.7
[M+HCOO]- 210.02304 153.6
[M+CH3COO]- 224.03869 179.2
[M+Na-2H]- 185.99951 137.0
[M]+ 165.02429 133.6
[M]- 165.02539 133.6
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