CID 5495957

Schembl7485524

Structural Information

Molecular Formula
C18H15N5O3S
SMILES
C1CC2=CC=CC=C2C1NC3=NN=C(S3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H15N5O3S/c24-16(12-5-3-6-13(10-12)23(25)26)20-18-22-21-17(27-18)19-15-9-8-11-4-1-2-7-14(11)15/h1-7,10,15H,8-9H2,(H,19,21)(H,20,22,24)
InChIKey
VXFGLEZCUSSGKU-UHFFFAOYSA-N
Compound name
N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

381.08957 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09685 181.1
[M+Na]+ 404.07879 185.8
[M-H]- 380.08229 189.9
[M+NH4]+ 399.12339 193.0
[M+K]+ 420.05273 176.9
[M+H-H2O]+ 364.08683 176.7
[M+HCOO]- 426.08777 200.2
[M+CH3COO]- 440.10342 212.8
[M+Na-2H]- 402.06424 185.4
[M]+ 381.08902 179.5
[M]- 381.09012 179.5
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