CID 509170

2-[(3-benzyloxyphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

Structural Information

Molecular Formula
C22H20N3OS
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)C[N+]3=C(N=C(S3)N)C4=CC=CC=C4
InChI
InChI=1S/C22H19N3OS/c23-22-24-21(19-11-5-2-6-12-19)25(27-22)15-18-10-7-13-20(14-18)26-16-17-8-3-1-4-9-17/h1-14,23H,15-16H2/p+1
InChIKey
KCBZOLQRFOBAMT-UHFFFAOYSA-O
Compound name
3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.13272 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14000 190.1
[M+Na]+ 397.12194 197.8
[M-H]- 373.12544 200.4
[M+NH4]+ 392.16654 200.5
[M+K]+ 413.09588 184.5
[M+H-H2O]+ 357.12998 182.0
[M+HCOO]- 419.13092 207.9
[M+CH3COO]- 433.14657 209.7
[M+Na-2H]- 395.10739 193.2
[M]+ 374.13217 190.2
[M]- 374.13327 190.2
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.