CID 210280

Brn 2981974

Structural Information

Molecular Formula
C13H27NO3S2
SMILES
CC1CCC[C@H](C1)CCCCNCCOS(=O)(=S)O
InChI
InChI=1S/C13H27NO3S2/c1-12-5-4-7-13(11-12)6-2-3-8-14-9-10-17-19(15,16)18/h12-14H,2-11H2,1H3,(H,15,16,18)/t12?,13-/m1/s1
InChIKey
YJYNLBSUQBRMED-ZGTCLIOFSA-N
Compound name
N-(2-hydroxysulfonothioyloxyethyl)-4-[(1S)-3-methylcyclohexyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.14325 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15053 170.1
[M+Na]+ 332.13247 172.4
[M-H]- 308.13597 169.8
[M+NH4]+ 327.17707 184.1
[M+K]+ 348.10641 167.1
[M+H-H2O]+ 292.14051 163.5
[M+HCOO]- 354.14145 176.8
[M+CH3COO]- 368.15710 201.1
[M+Na-2H]- 330.11792 169.1
[M]+ 309.14270 170.1
[M]- 309.14380 170.1
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