CID 3050988

Ethanethiol, 2-(2-(3-methyl-2-thienyl)propyl)amino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C10H17NO3S3
SMILES
CC1=C(SC=C1)[C@@H](C)CNCCOS(=O)(=S)O
InChI
InChI=1S/C10H17NO3S3/c1-8-3-6-16-10(8)9(2)7-11-4-5-14-17(12,13)15/h3,6,9,11H,4-5,7H2,1-2H3,(H,12,13,15)/t9-/m0/s1
InChIKey
DQEOGSAYUAGDMU-VIFPVBQESA-N
Compound name
(2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.03705 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.04433 165.7
[M+Na]+ 318.02627 172.0
[M-H]- 294.02977 166.5
[M+NH4]+ 313.07087 181.9
[M+K]+ 334.00021 165.5
[M+H-H2O]+ 278.03431 159.9
[M+HCOO]- 340.03525 171.1
[M+CH3COO]- 354.05090 197.3
[M+Na-2H]- 316.01172 164.5
[M]+ 295.03650 168.3
[M]- 295.03760 168.3
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

No patent data available for this compound.