CID 5275043

Chembl207105

Structural Information

Molecular Formula
C15H10Cl2N6O3S
SMILES
C1=CC=C(C(=C1)NC(=O)CSC2=NN=NN2C3=C(C(=CC=C3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H10Cl2N6O3S/c16-9-4-3-7-12(14(9)17)22-15(19-20-21-22)27-8-13(24)18-10-5-1-2-6-11(10)23(25)26/h1-7H,8H2,(H,18,24)
InChIKey
CBMITOXKYOEQBS-UHFFFAOYSA-N
Compound name
2-[1-(2,3-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.9912 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.99848 188.7
[M+Na]+ 446.98042 196.2
[M-H]- 422.98392 193.5
[M+NH4]+ 442.02502 195.3
[M+K]+ 462.95436 185.6
[M+H-H2O]+ 406.98846 183.4
[M+HCOO]- 468.98940 195.9
[M+CH3COO]- 483.00505 215.2
[M+Na-2H]- 444.96587 191.5
[M]+ 423.99065 191.9
[M]- 423.99175 191.9
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.