CID 1202104

5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C20H15N3O2S
SMILES
C1=CC(=CC=C1N)SC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)N
InChI
InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2
InChIKey
FQQVTDIBUYSVHM-UHFFFAOYSA-N
Compound name
5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

361.0885 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09578 183.9
[M+Na]+ 384.07772 194.0
[M-H]- 360.08122 193.5
[M+NH4]+ 379.12232 197.8
[M+K]+ 400.05166 186.4
[M+H-H2O]+ 344.08576 175.7
[M+HCOO]- 406.08670 202.0
[M+CH3COO]- 420.10235 194.8
[M+Na-2H]- 382.06317 183.7
[M]+ 361.08795 184.4
[M]- 361.08905 184.4
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