CID 167732

18559-08-5

Structural Information

Molecular Formula
C25H26N3O2S
SMILES
C[N+](C)(C)CCSC1=C(C2=C(C(=C1)NC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O)N
InChI
InChI=1S/C25H25N3O2S/c1-28(2,3)13-14-31-20-15-19(27-16-9-5-4-6-10-16)21-22(23(20)26)25(30)18-12-8-7-11-17(18)24(21)29/h4-12,15H,13-14H2,1-3H3,(H2-,26,27,29,30)/p+1
InChIKey
YINUWQCENDBEJX-UHFFFAOYSA-O
Compound name
2-(1-amino-4-anilino-9,10-dioxoanthracen-2-yl)sulfanylethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.17456 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18184 200.8
[M+Na]+ 455.16378 207.0
[M-H]- 431.16728 209.3
[M+NH4]+ 450.20838 212.4
[M+K]+ 471.13772 194.9
[M+H-H2O]+ 415.17182 193.9
[M+HCOO]- 477.17276 216.3
[M+CH3COO]- 491.18841 233.8
[M+Na-2H]- 453.14923 207.2
[M]+ 432.17401 202.0
[M]- 432.17511 202.0
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.