CID 6481931

2-(4-nitrophenoxy)-n-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

Structural Information

Molecular Formula
C13H10N4O4S2
SMILES
C#CCSC1=NN=C(S1)NC(=O)COC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O4S2/c1-2-7-22-13-16-15-12(23-13)14-11(18)8-21-10-5-3-9(4-6-10)17(19)20/h1,3-6H,7-8H2,(H,14,15,18)
InChIKey
UMXMTIPHLRCUQQ-UHFFFAOYSA-N
Compound name
2-(4-nitrophenoxy)-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.01434 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02162 185.1
[M+Na]+ 373.00356 192.9
[M-H]- 349.00706 187.2
[M+NH4]+ 368.04816 194.7
[M+K]+ 388.97750 184.2
[M+H-H2O]+ 333.01160 174.3
[M+HCOO]- 395.01254 193.0
[M+CH3COO]- 409.02819 208.3
[M+Na-2H]- 370.98901 185.2
[M]+ 350.01379 180.7
[M]- 350.01489 180.7
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.