CID 19908024

892127-08-1

Structural Information

Molecular Formula
C6H7NOS
SMILES
CC(=O)C1=C(SC=C1)N
InChI
InChI=1S/C6H7NOS/c1-4(8)5-2-3-9-6(5)7/h2-3H,7H2,1H3
InChIKey
MCARDMQPIMTVKC-UHFFFAOYSA-N
Compound name
1-(2-aminothiophen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

141.02484 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.03212 126.9
[M+Na]+ 164.01406 135.9
[M-H]- 140.01756 130.9
[M+NH4]+ 159.05866 150.5
[M+K]+ 179.98800 133.9
[M+H-H2O]+ 124.02210 121.9
[M+HCOO]- 186.02304 147.5
[M+CH3COO]- 200.03869 173.4
[M+Na-2H]- 161.99951 128.4
[M]+ 141.02429 127.4
[M]- 141.02539 127.4
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