CID 201345

Ethanol, 2-((5-amino-2-(octyloxy)benzyl)sulfonyl)-

Structural Information

Molecular Formula
C17H29NO4S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)CCO
InChI
InChI=1S/C17H29NO4S/c1-2-3-4-5-6-7-11-22-17-9-8-16(18)13-15(17)14-23(20,21)12-10-19/h8-9,13,19H,2-7,10-12,14,18H2,1H3
InChIKey
KDRZMXOBFMAAIJ-UHFFFAOYSA-N
Compound name
2-[(5-amino-2-octoxyphenyl)methylsulfonyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.18173 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.18901 182.1
[M+Na]+ 366.17095 186.7
[M-H]- 342.17445 182.7
[M+NH4]+ 361.21555 194.8
[M+K]+ 382.14489 181.8
[M+H-H2O]+ 326.17899 174.7
[M+HCOO]- 388.17993 197.1
[M+CH3COO]- 402.19558 210.2
[M+Na-2H]- 364.15640 181.7
[M]+ 343.18118 187.8
[M]- 343.18228 187.8
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.