CID 509933

Schembl7482609

Structural Information

Molecular Formula
C19H19FN4O3S2
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)F
InChI
InChI=1S/C19H19FN4O3S2/c20-29(26,27)16-11-9-15(10-12-16)17(25)22-19-24-23-18(28-19)21-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,21,23)(H,22,24,25)
InChIKey
UTVMSFSKHHXAPW-UHFFFAOYSA-N
Compound name
4-[[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

434.08826 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09554 196.9
[M+Na]+ 457.07748 203.7
[M-H]- 433.08098 202.4
[M+NH4]+ 452.12208 205.3
[M+K]+ 473.05142 196.0
[M+H-H2O]+ 417.08552 187.1
[M+HCOO]- 479.08646 208.5
[M+CH3COO]- 493.10211 224.9
[M+Na-2H]- 455.06293 198.3
[M]+ 434.08771 199.4
[M]- 434.08881 199.4
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