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

387
Patents

165.02484 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 130.4
[M+Na]+ 188.01406 139.6
[M-H]- 164.01756 136.1
[M+NH4]+ 183.05866 152.2
[M+K]+ 203.98800 137.0
[M+H-H2O]+ 148.02210 124.4
[M+HCOO]- 210.02304 153.1
[M+CH3COO]- 224.03869 180.3
[M+Na-2H]- 185.99951 135.9
[M]+ 165.02429 133.5
[M]- 165.02539 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