CID 3050991

2-((4-(2-norbornyl)butyl)amino)ethanethiol, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C13H25NO3S2
SMILES
C1CC2C[C@H]1C(C2)CCCCNCCOS(=O)(=S)O
InChI
InChI=1S/C13H25NO3S2/c15-19(16,18)17-8-7-14-6-2-1-3-12-9-11-4-5-13(12)10-11/h11-14H,1-10H2,(H,15,16,18)/t11?,12?,13-/m0/s1
InChIKey
QQLPNWHNKAAGBM-BPCQOVAHSA-N
Compound name
4-[(1S)-2-bicyclo[2.2.1]heptanyl]-N-(2-hydroxysulfonothioyloxyethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.1276 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13488 172.8
[M+Na]+ 330.11682 177.6
[M-H]- 306.12032 172.8
[M+NH4]+ 325.16142 192.6
[M+K]+ 346.09076 173.5
[M+H-H2O]+ 290.12486 169.2
[M+HCOO]- 352.12580 181.2
[M+CH3COO]- 366.14145 200.0
[M+Na-2H]- 328.10227 172.5
[M]+ 307.12705 176.4
[M]- 307.12815 176.4
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.