CID 11418807

5-(3,5-dichlorobenzothiophen-2-yl)-n-(2-nitrophenyl)-1,3,4-thiadiazol-2-amine

Structural Information

Molecular Formula
C16H8Cl2N4O2S2
SMILES
C1=CC=C(C(=C1)NC2=NN=C(S2)C3=C(C4=C(S3)C=CC(=C4)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H8Cl2N4O2S2/c17-8-5-6-12-9(7-8)13(18)14(25-12)15-20-21-16(26-15)19-10-3-1-2-4-11(10)22(23)24/h1-7H,(H,19,21)
InChIKey
PLLIAJQUTMDOLW-UHFFFAOYSA-N
Compound name
5-(3,5-dichloro-1-benzothiophen-2-yl)-N-(2-nitrophenyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.94656 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.95384 191.2
[M+Na]+ 444.93578 202.1
[M-H]- 420.93928 200.3
[M+NH4]+ 439.98038 204.5
[M+K]+ 460.90972 190.6
[M+H-H2O]+ 404.94382 189.8
[M+HCOO]- 466.94476 198.3
[M+CH3COO]- 480.96041 214.2
[M+Na-2H]- 442.92123 193.1
[M]+ 421.94601 196.9
[M]- 421.94711 196.9
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

No patent data available for this compound.