CID 375270

Nsc654787

Structural Information

Molecular Formula
C18H15N5O5S
SMILES
CC(=O)NC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H15N5O5S/c1-11(24)19-13-8-6-12(7-9-13)17-21-22-18(28-17)29-10-16(25)20-14-4-2-3-5-15(14)23(26)27/h2-9H,10H2,1H3,(H,19,24)(H,20,25)
InChIKey
HCZMSTACRZIMIV-UHFFFAOYSA-N
Compound name
2-[[5-(4-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.07938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08666 192.2
[M+Na]+ 436.06860 196.2
[M-H]- 412.07210 200.6
[M+NH4]+ 431.11320 198.4
[M+K]+ 452.04254 188.6
[M+H-H2O]+ 396.07664 186.3
[M+HCOO]- 458.07758 210.6
[M+CH3COO]- 472.09323 218.5
[M+Na-2H]- 434.05405 196.4
[M]+ 413.07883 193.4
[M]- 413.07993 193.4
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.