CID 2401666

5374-32-3

Structural Information

Molecular Formula
C18H16F2N4OS2
SMILES
CC1=C(C=C(C=C1)NC2=NN=C(S2)SCC(=O)NC3=CC(=C(C=C3)F)F)C
InChI
InChI=1S/C18H16F2N4OS2/c1-10-3-4-12(7-11(10)2)22-17-23-24-18(27-17)26-9-16(25)21-13-5-6-14(19)15(20)8-13/h3-8H,9H2,1-2H3,(H,21,25)(H,22,23)
InChIKey
VFBLBHSLPLHKCH-UHFFFAOYSA-N
Compound name
N-(3,4-difluorophenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.07336 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08064 187.0
[M+Na]+ 429.06258 196.7
[M-H]- 405.06608 192.2
[M+NH4]+ 424.10718 197.7
[M+K]+ 445.03652 188.0
[M+H-H2O]+ 389.07062 176.8
[M+HCOO]- 451.07156 198.5
[M+CH3COO]- 465.08721 196.2
[M+Na-2H]- 427.04803 184.8
[M]+ 406.07281 189.0
[M]- 406.07391 189.0
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

No patent data available for this compound.