CID 5496028

Schembl7479546

Structural Information

Molecular Formula
C15H13N5O3S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=NN=C(S2)NCCC3=CC=CS3
InChI
InChI=1S/C15H13N5O3S2/c21-13(10-3-1-4-11(9-10)20(22)23)17-15-19-18-14(25-15)16-7-6-12-5-2-8-24-12/h1-5,8-9H,6-7H2,(H,16,18)(H,17,19,21)
InChIKey
AIOKZFNEPIWWLD-UHFFFAOYSA-N
Compound name
3-nitro-N-[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

375.046 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.05328 178.8
[M+Na]+ 398.03522 185.2
[M-H]- 374.03872 187.1
[M+NH4]+ 393.07982 190.6
[M+K]+ 414.00916 175.4
[M+H-H2O]+ 358.04326 174.6
[M+HCOO]- 420.04420 196.3
[M+CH3COO]- 434.05985 208.6
[M+Na-2H]- 396.02067 182.4
[M]+ 375.04545 179.8
[M]- 375.04655 179.8
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