CID 5495968

Schembl7480773

Structural Information

Molecular Formula
C19H16N6O3S
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=NN=C(S3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H16N6O3S/c26-17(12-4-3-5-14(10-12)25(27)28)22-19-24-23-18(29-19)20-9-8-13-11-21-16-7-2-1-6-15(13)16/h1-7,10-11,21H,8-9H2,(H,20,23)(H,22,24,26)
InChIKey
CUXJZHIQDFXZIN-UHFFFAOYSA-N
Compound name
N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

408.10046 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10774 185.4
[M+Na]+ 431.08968 191.1
[M-H]- 407.09318 192.6
[M+NH4]+ 426.13428 194.5
[M+K]+ 447.06362 180.7
[M+H-H2O]+ 391.09772 180.6
[M+HCOO]- 453.09866 204.3
[M+CH3COO]- 467.11431 215.5
[M+Na-2H]- 429.07513 191.3
[M]+ 408.09991 185.5
[M]- 408.10101 185.5
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