CID 63109888

2-(1-isocyanatoethyl)-5-methylthiophene

Structural Information

Molecular Formula
C8H9NOS
SMILES
CC1=CC=C(S1)C(C)N=C=O
InChI
InChI=1S/C8H9NOS/c1-6-3-4-8(11-6)7(2)9-5-10/h3-4,7H,1-2H3
InChIKey
YAGZNNPMCUPFPR-UHFFFAOYSA-N
Compound name
2-(1-isocyanatoethyl)-5-methylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.04048 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 134.5
[M+Na]+ 190.02970 143.4
[M-H]- 166.03320 140.3
[M+NH4]+ 185.07430 158.0
[M+K]+ 206.00364 141.7
[M+H-H2O]+ 150.03774 128.9
[M+HCOO]- 212.03868 156.8
[M+CH3COO]- 226.05433 181.2
[M+Na-2H]- 188.01515 136.4
[M]+ 167.03993 137.9
[M]- 167.04103 137.9
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

No patent data available for this compound.