CID 113252

63467-13-0

Structural Information

Molecular Formula
C25H21N5O4S2
SMILES
CC1=C(C=CC(=C1)NCCN2C(=O)C3=CC=CC=C3C2=O)N=NC4=NC5=C(S4)C=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C25H21N5O4S2/c1-15-13-16(26-11-12-30-23(31)18-5-3-4-6-19(18)24(30)32)7-9-20(15)28-29-25-27-21-10-8-17(36(2,33)34)14-22(21)35-25/h3-10,13-14,26H,11-12H2,1-2H3
InChIKey
GBVCFNGCJAGIKC-UHFFFAOYSA-N
Compound name
2-[2-[3-methyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1035 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.11078 224.4
[M+Na]+ 542.09272 235.2
[M-H]- 518.09622 237.0
[M+NH4]+ 537.13732 235.0
[M+K]+ 558.06666 228.6
[M+H-H2O]+ 502.10076 216.9
[M+HCOO]- 564.10170 240.5
[M+CH3COO]- 578.11735 233.6
[M+Na-2H]- 540.07817 227.4
[M]+ 519.10295 234.4
[M]- 519.10405 234.4
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.