CID 5495944

Schembl7485870

Structural Information

Molecular Formula
C16H18N6O4S
SMILES
C1CC(=O)N(C1)CCCNC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H18N6O4S/c23-13-6-2-8-21(13)9-3-7-17-15-19-20-16(27-15)18-14(24)11-4-1-5-12(10-11)22(25)26/h1,4-5,10H,2-3,6-9H2,(H,17,19)(H,18,20,24)
InChIKey
FQGTVKORFYKMGT-UHFFFAOYSA-N
Compound name
3-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

390.11102 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11830 184.8
[M+Na]+ 413.10024 188.1
[M-H]- 389.10374 191.4
[M+NH4]+ 408.14484 194.0
[M+K]+ 429.07418 180.1
[M+H-H2O]+ 373.10828 179.5
[M+HCOO]- 435.10922 202.5
[M+CH3COO]- 449.12487 213.4
[M+Na-2H]- 411.08569 186.6
[M]+ 390.11047 182.9
[M]- 390.11157 182.9
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