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

28
Patents

139.00919 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.01647 124.7
[M+Na]+ 161.99841 134.8
[M-H]- 138.00191 130.7
[M+NH4]+ 157.04301 149.4
[M+K]+ 177.97235 133.2
[M+H-H2O]+ 122.00645 119.5
[M+HCOO]- 184.00739 148.7
[M+CH3COO]- 198.02304 174.4
[M+Na-2H]- 159.98386 128.7
[M]+ 139.00864 127.9
[M]- 139.00974 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