CID 168968609

Schembl25293442

Structural Information

Molecular Formula
C21H15N7O2S
SMILES
C1=CC2=C(C=CC(=C2)C#N)C(=C1)S(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)CC#N)N
InChI
InChI=1S/C21H15N7O2S/c22-11-10-14-4-7-17(8-5-14)25-21-26-20(24)28(27-21)31(29,30)19-3-1-2-16-12-15(13-23)6-9-18(16)19/h1-9,12H,10H2,(H3,24,25,26,27)
InChIKey
ALBTWBUQJYUSPW-UHFFFAOYSA-N
Compound name
5-[[5-amino-3-[4-(cyanomethyl)anilino]-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

429.1008 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.10808 215.5
[M+Na]+ 452.09002 226.0
[M-H]- 428.09352 217.8
[M+NH4]+ 447.13462 219.6
[M+K]+ 468.06396 217.9
[M+H-H2O]+ 412.09806 196.5
[M+HCOO]- 474.09900 221.4
[M+CH3COO]- 488.11465 218.1
[M+Na-2H]- 450.07547 213.8
[M]+ 429.10025 208.1
[M]- 429.10135 208.1
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