CID 5495940

Schembl7482684

Structural Information

Molecular Formula
C20H29N5O3S
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H29N5O3S/c1-2-3-4-5-6-7-8-9-10-14-21-19-23-24-20(29-19)22-18(26)16-12-11-13-17(15-16)25(27)28/h11-13,15H,2-10,14H2,1H3,(H,21,23)(H,22,24,26)
InChIKey
UKFAHHCWMFGPDN-UHFFFAOYSA-N
Compound name
3-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

419.1991 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20638 198.5
[M+Na]+ 442.18832 200.3
[M-H]- 418.19182 201.7
[M+NH4]+ 437.23292 206.5
[M+K]+ 458.16226 190.7
[M+H-H2O]+ 402.19636 192.4
[M+HCOO]- 464.19730 216.3
[M+CH3COO]- 478.21295 223.2
[M+Na-2H]- 440.17377 199.9
[M]+ 419.19855 200.7
[M]- 419.19965 200.7
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