CID 71892

Oxitefonium bromide

Structural Information

Molecular Formula
C19H26NO3S
SMILES
CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O
InChI
InChI=1S/C19H26NO3S/c1-4-20(3,5-2)13-14-23-18(21)19(22,17-12-9-15-24-17)16-10-7-6-8-11-16/h6-12,15,22H,4-5,13-14H2,1-3H3/q+1
InChIKey
RJXJTISGMQDIAQ-UHFFFAOYSA-N
Compound name
diethyl-[2-(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)oxyethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

348.16333 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.17061 184.4
[M+Na]+ 371.15255 188.3
[M-H]- 347.15605 190.7
[M+NH4]+ 366.19715 199.1
[M+K]+ 387.12649 179.5
[M+H-H2O]+ 331.16059 180.0
[M+HCOO]- 393.16153 200.1
[M+CH3COO]- 407.17718 204.5
[M+Na-2H]- 369.13800 188.8
[M]+ 348.16278 187.4
[M]- 348.16388 187.4
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

patents stripe