CID 21753713

2-(2-isocyanatopropyl)thiophene

Structural Information

Molecular Formula
C8H9NOS
SMILES
CC(CC1=CC=CS1)N=C=O
InChI
InChI=1S/C8H9NOS/c1-7(9-6-10)5-8-3-2-4-11-8/h2-4,7H,5H2,1H3
InChIKey
JSCBCQPUPGCGAH-UHFFFAOYSA-N
Compound name
2-(2-isocyanatopropyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

167.04048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 135.3
[M+Na]+ 190.02970 143.4
[M-H]- 166.03320 140.7
[M+NH4]+ 185.07430 158.5
[M+K]+ 206.00364 141.7
[M+H-H2O]+ 150.03774 129.4
[M+HCOO]- 212.03868 157.6
[M+CH3COO]- 226.05433 180.1
[M+Na-2H]- 188.01515 137.8
[M]+ 167.03993 138.3
[M]- 167.04103 138.3
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