CID 510266

Schembl7487572

Structural Information

Molecular Formula
C17H15FN4O3S2
SMILES
C1=CC=C(C=C1)CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)F
InChI
InChI=1S/C17H15FN4O3S2/c18-27(24,25)14-8-6-13(7-9-14)15(23)20-17-22-21-16(26-17)19-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)(H,20,22,23)
InChIKey
MULURNJNBNGMMI-UHFFFAOYSA-N
Compound name
4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

406.05695 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.06423 189.1
[M+Na]+ 429.04617 196.8
[M-H]- 405.04967 195.0
[M+NH4]+ 424.09077 198.7
[M+K]+ 445.02011 189.6
[M+H-H2O]+ 389.05421 179.6
[M+HCOO]- 451.05515 201.3
[M+CH3COO]- 465.07080 219.2
[M+Na-2H]- 427.03162 191.3
[M]+ 406.05640 191.0
[M]- 406.05750 191.0
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