CID 53988

Di-sec-butylphosphostigmine

Structural Information

Molecular Formula
C17H31NO4P
SMILES
CCC(C)OP(=O)(OC1=CC=CC(=C1)[N+](C)(C)C)OC(C)CC
InChI
InChI=1S/C17H31NO4P/c1-8-14(3)20-23(19,21-15(4)9-2)22-17-12-10-11-16(13-17)18(5,6)7/h10-15H,8-9H2,1-7H3/q+1
InChIKey
JSOCFAFDAJYTJD-UHFFFAOYSA-N
Compound name
[3-di(butan-2-yloxy)phosphoryloxyphenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.19907 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20635 184.2
[M+Na]+ 367.18829 188.3
[M-H]- 343.19179 187.7
[M+NH4]+ 362.23289 198.6
[M+K]+ 383.16223 183.0
[M+H-H2O]+ 327.19633 177.9
[M+HCOO]- 389.19727 209.1
[M+CH3COO]- 403.21292 213.5
[M+Na-2H]- 365.17374 187.6
[M]+ 344.19852 190.8
[M]- 344.19962 190.8
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.