CID 4936

Propargite

Structural Information

Molecular Formula
C19H26O4S
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C
InChI
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
InChIKey
ZYHMJXZULPZUED-UHFFFAOYSA-N
Compound name
[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

84
References

35474
Patents

350.15518 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.162456 187.3
[M+Na]+ 373.144398 194.2
[M-H]- 349.147904 191.4
[M+NH4]+ 368.189003 199.3
[M+K]+ 389.118338 189.5
[M+H-H2O]+ 333.152440 174.4
[M+HCOO]- 395.153381 194.6
[M+CH3COO]- 409.169031 215.3
[M+Na-2H]- 371.129846 185.2
[M]+ 350.15463142 184.6
[M]- 350.15572858 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe