CID 3088175

3-(alpha-methylphenethyl)-n-((p-sulfophenyl)carbamoyl)sidnone imine 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]+ 404.11488 190.8
[M+Na]+ 426.09682 195.9
[M-H]- 402.10032 198.2
[M+NH4]+ 421.14142 197.5
[M+K]+ 442.07076 187.1
[M+H-H2O]+ 386.10486 184.3
[M+HCOO]- 448.10580 205.7
[M+CH3COO]- 462.12145 210.7
[M+Na-2H]- 424.08227 196.8
[M]+ 403.10705 192.1
[M]- 403.10815 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.