CID 168968625

Schembl25251032

Structural Information

Molecular Formula
C18H17ClN6O3S
SMILES
CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C18H17ClN6O3S/c1-11(26)24-9-8-12-10-15(6-7-16(12)24)29(27,28)25-17(20)22-18(23-25)21-14-4-2-13(19)3-5-14/h2-7,10H,8-9H2,1H3,(H3,20,21,22,23)
InChIKey
YGEPYMQLMCVRKM-UHFFFAOYSA-N
Compound name
1-[5-[[5-amino-3-(4-chloroanilino)-1,2,4-triazol-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.07715 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.08443 200.0
[M+Na]+ 455.06637 210.2
[M-H]- 431.06987 207.2
[M+NH4]+ 450.11097 209.8
[M+K]+ 471.04031 203.9
[M+H-H2O]+ 415.07441 192.0
[M+HCOO]- 477.07535 209.6
[M+CH3COO]- 491.09100 209.0
[M+Na-2H]- 453.05182 199.4
[M]+ 432.07660 204.4
[M]- 432.07770 204.4
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