CID 509894

Schembl7482935

Structural Information

Molecular Formula
C17H16FN5O3S2
SMILES
C1=CC=C(C=C1)NCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)F
InChI
InChI=1S/C17H16FN5O3S2/c18-28(25,26)14-8-6-12(7-9-14)15(24)21-17-23-22-16(27-17)20-11-10-19-13-4-2-1-3-5-13/h1-9,19H,10-11H2,(H,20,22)(H,21,23,24)
InChIKey
VBGGLCZCZDRPQG-UHFFFAOYSA-N
Compound name
4-[[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

421.06787 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.07515 190.2
[M+Na]+ 444.05709 196.9
[M-H]- 420.06059 195.9
[M+NH4]+ 439.10169 198.7
[M+K]+ 460.03103 189.5
[M+H-H2O]+ 404.06513 180.4
[M+HCOO]- 466.06607 203.3
[M+CH3COO]- 480.08172 224.4
[M+Na-2H]- 442.04254 193.8
[M]+ 421.06732 191.3
[M]- 421.06842 191.3
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