CID 169968240

Schembl25762589

Structural Information

Molecular Formula
C18H15ClN6O4S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCS(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C18H15ClN6O4S/c19-11-5-7-12(8-6-11)21-18-22-17(20)25(23-18)30(28,29)10-9-24-15(26)13-3-1-2-4-14(13)16(24)27/h1-8H,9-10H2,(H3,20,21,22,23)
InChIKey
MFSBJZZCWGFPNK-UHFFFAOYSA-N
Compound name
2-[2-[[5-amino-3-(4-chloroanilino)-1,2,4-triazol-1-yl]sulfonyl]ethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

446.0564 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06368 203.5
[M+Na]+ 469.04562 214.5
[M-H]- 445.04912 210.8
[M+NH4]+ 464.09022 212.6
[M+K]+ 485.01956 207.7
[M+H-H2O]+ 429.05366 195.5
[M+HCOO]- 491.05460 214.2
[M+CH3COO]- 505.07025 212.5
[M+Na-2H]- 467.03107 203.3
[M]+ 446.05585 209.3
[M]- 446.05695 209.3
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