CID 2736989

1-isocyanato-2-(methylsulfanyl)benzene

Structural Information

Molecular Formula
C8H7NOS
SMILES
CSC1=CC=CC=C1N=C=O
InChI
InChI=1S/C8H7NOS/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
InChIKey
WQXASSKJZYKJSI-UHFFFAOYSA-N
Compound name
1-isocyanato-2-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

402
Patents

165.02484 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.032116 130.4
[M+Na]+ 188.014058 139.6
[M-H]- 164.017564 136.1
[M+NH4]+ 183.058663 152.2
[M+K]+ 203.987998 137.0
[M+H-H2O]+ 148.022100 124.4
[M+HCOO]- 210.023041 153.1
[M+CH3COO]- 224.038691 180.3
[M+Na-2H]- 185.999506 135.9
[M]+ 165.02429142 133.5
[M]- 165.02538858 133.5
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