CID 509885

Schembl7486814

Structural Information

Molecular Formula
C20H15FN4O3S2
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)S(=O)(=O)F
InChI
InChI=1S/C20H15FN4O3S2/c21-30(27,28)16-10-8-14(9-11-16)18(26)23-20-25-24-19(29-20)22-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-11H,12H2,(H,22,24)(H,23,25,26)
InChIKey
KMYOOPMTGLXRGF-UHFFFAOYSA-N
Compound name
4-[[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

442.05695 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.06423 197.7
[M+Na]+ 465.04617 207.2
[M-H]- 441.04967 204.8
[M+NH4]+ 460.09077 207.0
[M+K]+ 481.02011 199.2
[M+H-H2O]+ 425.05421 188.6
[M+HCOO]- 487.05515 210.1
[M+CH3COO]- 501.07080 206.5
[M+Na-2H]- 463.03162 202.4
[M]+ 442.05640 201.5
[M]- 442.05750 201.5
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