CID 5495943

Schembl7481093

Structural Information

Molecular Formula
C17H17N5O4S
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C17H17N5O4S/c23-15(13-9-10-14(26-13)22(24)25)19-17-21-20-16(27-17)18-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2,(H,18,20)(H,19,21,23)
InChIKey
UWOSFXFWWUTCFL-UHFFFAOYSA-N
Compound name
5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

387.10013 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10741 185.7
[M+Na]+ 410.08935 190.7
[M-H]- 386.09285 194.7
[M+NH4]+ 405.13395 195.2
[M+K]+ 426.06329 183.2
[M+H-H2O]+ 370.09739 180.6
[M+HCOO]- 432.09833 207.4
[M+CH3COO]- 446.11398 212.6
[M+Na-2H]- 408.07480 190.1
[M]+ 387.09958 188.5
[M]- 387.10068 188.5
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