CID 5495950

Schembl7481618

Structural Information

Molecular Formula
C14H16N6O5S
SMILES
C1CC(=O)N(C1)CCCNC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C14H16N6O5S/c21-10-3-1-7-19(10)8-2-6-15-13-17-18-14(26-13)16-12(22)9-4-5-11(25-9)20(23)24/h4-5H,1-3,6-8H2,(H,15,17)(H,16,18,22)
InChIKey
XXHFDMUMZOAKKI-UHFFFAOYSA-N
Compound name
5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

380.0903 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09758 182.2
[M+Na]+ 403.07952 187.0
[M-H]- 379.08302 190.8
[M+NH4]+ 398.12412 192.5
[M+K]+ 419.05346 181.5
[M+H-H2O]+ 363.08756 178.3
[M+HCOO]- 425.08850 202.0
[M+CH3COO]- 439.10415 210.0
[M+Na-2H]- 401.06497 184.1
[M]+ 380.08975 183.7
[M]- 380.09085 183.7
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

patents stripe