CID 509770

Schembl7484884

Structural Information

Molecular Formula
C20H19N5O2S
SMILES
COC1=CC=CC=C1C(=O)NC2=NN=C(S2)NCCC3=CNC4=CC=CC=C43
InChI
InChI=1S/C20H19N5O2S/c1-27-17-9-5-3-7-15(17)18(26)23-20-25-24-19(28-20)21-11-10-13-12-22-16-8-4-2-6-14(13)16/h2-9,12,22H,10-11H2,1H3,(H,21,24)(H,23,25,26)
InChIKey
BHKRYPJZFUHRBE-UHFFFAOYSA-N
Compound name
N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

393.12595 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13323 187.3
[M+Na]+ 416.11517 195.7
[M-H]- 392.11867 194.5
[M+NH4]+ 411.15977 198.6
[M+K]+ 432.08911 189.1
[M+H-H2O]+ 376.12321 178.5
[M+HCOO]- 438.12415 205.5
[M+CH3COO]- 452.13980 197.0
[M+Na-2H]- 414.10062 189.2
[M]+ 393.12540 191.6
[M]- 393.12650 191.6
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