CID 6914661

{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

Structural Information

Molecular Formula
C21H21N5O5S
SMILES
CC1=NC(=NO1)C(CC2=CC=CC=C2)(CC3=CC=C(C=C3)NS(=O)(=O)O)C4=NOC(=N4)C
InChI
InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)
InChIKey
SXDBFKLPNPUPRI-UHFFFAOYSA-N
Compound name
[4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl]sulfamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

455.12634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.13362 204.5
[M+Na]+ 478.11556 213.7
[M-H]- 454.11906 214.7
[M+NH4]+ 473.16016 208.1
[M+K]+ 494.08950 210.7
[M+H-H2O]+ 438.12360 196.1
[M+HCOO]- 500.12454 218.3
[M+CH3COO]- 514.14019 213.6
[M+Na-2H]- 476.10101 207.9
[M]+ 455.12579 212.0
[M]- 455.12689 212.0
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