CID 12888900

80646-14-6

Structural Information

Molecular Formula
C8H13NOS
SMILES
CN(C)CC1=CC=C(O1)CS
InChI
InChI=1S/C8H13NOS/c1-9(2)5-7-3-4-8(6-11)10-7/h3-4,11H,5-6H2,1-2H3
InChIKey
KLPXXRDSVDIUIL-UHFFFAOYSA-N
Compound name
[5-[(dimethylamino)methyl]furan-2-yl]methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

171.0718 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.079076 136.2
[M+Na]+ 194.061018 144.7
[M-H]- 170.064524 142.6
[M+NH4]+ 189.105623 158.5
[M+K]+ 210.034958 145.1
[M+H-H2O]+ 154.069060 130.7
[M+HCOO]- 216.070001 157.4
[M+CH3COO]- 230.085651 183.6
[M+Na-2H]- 192.046466 139.1
[M]+ 171.07125142 141.6
[M]- 171.07234858 141.6
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