CID 116328

Usaf el-4

Structural Information

Molecular Formula
C16H18N4O2S3
SMILES
C1=CC(=CC=C1CSC(=N)N)S(=O)(=O)C2=CC=C(C=C2)CSC(=N)N
InChI
InChI=1S/C16H18N4O2S3/c17-15(18)23-9-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)10-24-16(19)20/h1-8H,9-10H2,(H3,17,18)(H3,19,20)
InChIKey
QSTCUWBRPXACKO-UHFFFAOYSA-N
Compound name
[4-[4-(carbamimidoylsulfanylmethyl)phenyl]sulfonylphenyl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.0592 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06648 185.5
[M+Na]+ 417.04842 189.3
[M-H]- 393.05192 187.9
[M+NH4]+ 412.09302 194.4
[M+K]+ 433.02236 178.9
[M+H-H2O]+ 377.05646 176.8
[M+HCOO]- 439.05740 191.5
[M+CH3COO]- 453.07305 223.8
[M+Na-2H]- 415.03387 187.0
[M]+ 394.05865 181.1
[M]- 394.05975 181.1
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

No patent data available for this compound.