CID 141418

3-(methylthio)phenyl isocyanate

Structural Information

Molecular Formula
C8H7NOS
SMILES
CSC1=CC=CC(=C1)N=C=O
InChI
InChI=1S/C8H7NOS/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
InChIKey
BKJABLMNBSVKCV-UHFFFAOYSA-N
Compound name
1-isocyanato-3-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

864
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

literature stripe

Patent stripe

patents stripe