CID 3088175

Sydnone imine, 3-(1-methyl-2-phenylethyl)-n-(((4-sulfophenyl)amino)carbonyl)-, dihydrate

Structural Information

Molecular Formula
C18H19N4O5S
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C18H18N4O5S/c1-13(11-14-5-3-2-4-6-14)22-12-17(27-21-22)20-18(23)19-15-7-9-16(10-8-15)28(24,25)26/h2-10,12-13H,11H2,1H3,(H2-,19,20,21,23,24,25,26)/p+1
InChIKey
XIOVSTUSSGPQPX-UHFFFAOYSA-O
Compound name
4-[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1076 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.114876 190.8
[M+Na]+ 426.096818 195.9
[M-H]- 402.100324 198.2
[M+NH4]+ 421.141423 197.5
[M+K]+ 442.070758 187.1
[M+H-H2O]+ 386.104860 184.3
[M+HCOO]- 448.105801 205.7
[M+CH3COO]- 462.121451 210.7
[M+Na-2H]- 424.082266 196.8
[M]+ 403.10705142 192.1
[M]- 403.10814858 192.1
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

No patent data available for this compound.