CID 509327

Schembl7480584

Structural Information

Molecular Formula
C20H29FN4O3S2
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)F
InChI
InChI=1S/C20H29FN4O3S2/c1-2-3-4-5-6-7-8-9-10-15-22-19-24-25-20(29-19)23-18(26)16-11-13-17(14-12-16)30(21,27)28/h11-14H,2-10,15H2,1H3,(H,22,24)(H,23,25,26)
InChIKey
WGRHPKWSZGHAHT-UHFFFAOYSA-N
Compound name
4-[[5-(undecylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

456.1665 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17378 204.8
[M+Na]+ 479.15572 209.4
[M-H]- 455.15922 206.3
[M+NH4]+ 474.20032 212.7
[M+K]+ 495.12966 202.0
[M+H-H2O]+ 439.16376 194.9
[M+HCOO]- 501.16470 214.4
[M+CH3COO]- 515.18035 231.6
[M+Na-2H]- 477.14117 203.3
[M]+ 456.16595 209.9
[M]- 456.16705 209.9
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

patents stripe