CID 11629619

2-isocyanato-5-methylthiophene

Structural Information

Molecular Formula
C6H5NOS
SMILES
CC1=CC=C(S1)N=C=O
InChI
InChI=1S/C6H5NOS/c1-5-2-3-6(9-5)7-4-8/h2-3H,1H3
InChIKey
TYOUGUHTXIYXLR-UHFFFAOYSA-N
Compound name
2-isocyanato-5-methylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

139.00919 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.016466 124.7
[M+Na]+ 161.998408 134.8
[M-H]- 138.001914 130.7
[M+NH4]+ 157.043013 149.4
[M+K]+ 177.972348 133.2
[M+H-H2O]+ 122.006450 119.5
[M+HCOO]- 184.007391 148.7
[M+CH3COO]- 198.023041 174.4
[M+Na-2H]- 159.983856 128.7
[M]+ 139.00864142 127.9
[M]- 139.00973858 127.9
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