CID 375294

Nsc654811

Structural Information

Molecular Formula
C17H13ClN4O4S
SMILES
C1=CC=C(C=C1)CC2=NN=C(O2)SCC(=O)NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H13ClN4O4S/c18-12-6-7-13(14(9-12)22(24)25)19-15(23)10-27-17-21-20-16(26-17)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,19,23)
InChIKey
PCKUNCAWWBINPM-UHFFFAOYSA-N
Compound name
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.0346 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04188 190.6
[M+Na]+ 427.02382 196.8
[M-H]- 403.02732 198.8
[M+NH4]+ 422.06842 198.8
[M+K]+ 442.99776 187.8
[M+H-H2O]+ 387.03186 185.9
[M+HCOO]- 449.03280 204.4
[M+CH3COO]- 463.04845 212.7
[M+Na-2H]- 425.00927 194.0
[M]+ 404.03405 194.4
[M]- 404.03515 194.4
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.