CID 375296

Nsc654813

Structural Information

Molecular Formula
C23H16ClN5O4S
SMILES
C1=CC(=CC=C1C=NC2=CC=C(C=C2)C3=NN=C(O3)SCC(=O)NC4=CC=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C23H16ClN5O4S/c24-17-5-1-15(2-6-17)13-25-18-7-3-16(4-8-18)22-27-28-23(33-22)34-14-21(30)26-19-9-11-20(12-10-19)29(31)32/h1-13H,14H2,(H,26,30)
InChIKey
FOPAIUJXTZLYQE-UHFFFAOYSA-N
Compound name
2-[[5-[4-[(4-chlorophenyl)methylideneamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.06116 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.06844 215.8
[M+Na]+ 516.05038 220.8
[M-H]- 492.05388 227.9
[M+NH4]+ 511.09498 220.0
[M+K]+ 532.02432 210.7
[M+H-H2O]+ 476.05842 208.8
[M+HCOO]- 538.05936 231.1
[M+CH3COO]- 552.07501 233.4
[M+Na-2H]- 514.03583 219.2
[M]+ 493.06061 219.7
[M]- 493.06171 219.7
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.