CID 509913

Schembl7482041

Structural Information

Molecular Formula
C18H15N5O3S3
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=NN=C(S3)NCC4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C18H15N5O3S3/c19-29(25,26)13-7-5-11(6-8-13)10-20-17-22-23-18(28-17)21-16(24)15-9-12-3-1-2-4-14(12)27-15/h1-9H,10H2,(H,20,22)(H2,19,25,26)(H,21,23,24)
InChIKey
QHARLEHLKQUKOB-UHFFFAOYSA-N
Compound name
N-[5-[(4-sulfamoylphenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

445.0337 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.04098 197.3
[M+Na]+ 468.02292 207.2
[M-H]- 444.02642 205.1
[M+NH4]+ 463.06752 208.2
[M+K]+ 483.99686 199.0
[M+H-H2O]+ 428.03096 191.7
[M+HCOO]- 490.03190 207.4
[M+CH3COO]- 504.04755 206.1
[M+Na-2H]- 466.00837 201.7
[M]+ 445.03315 200.9
[M]- 445.03425 200.9
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