CID 168968614

Rcb16007

Structural Information

Molecular Formula
C18H14ClN5O2S
SMILES
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C18H14ClN5O2S/c19-14-6-8-15(9-7-14)21-18-22-17(20)24(23-18)27(25,26)16-10-5-12-3-1-2-4-13(12)11-16/h1-11H,(H3,20,21,22,23)
InChIKey
NNPHFZBQTXDQDC-UHFFFAOYSA-N
Compound name
3-N-(4-chlorophenyl)-1-naphthalen-2-ylsulfonyl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

399.05566 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.06294 190.5
[M+Na]+ 422.04488 202.5
[M-H]- 398.04838 198.5
[M+NH4]+ 417.08948 201.1
[M+K]+ 438.01882 194.2
[M+H-H2O]+ 382.05292 181.6
[M+HCOO]- 444.05386 203.8
[M+CH3COO]- 458.06951 200.8
[M+Na-2H]- 420.03033 195.8
[M]+ 399.05511 195.6
[M]- 399.05621 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe