CID 87528

Einecs 229-217-0

Structural Information

Molecular Formula
C27H27N2O6S2
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=C4C=CC(=CC4=CC(=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H26N2O6S2/c1-28(2)21-9-5-18(6-10-21)27(19-7-11-22(12-8-19)29(3)4)26-17-24(37(33,34)35)16-20-15-23(36(30,31)32)13-14-25(20)26/h5-17H,1-4H3,(H-,30,31,32,33,34,35)/p+1
InChIKey
QTAWOJMFARURQW-UHFFFAOYSA-O
Compound name
[4-[[4-(dimethylamino)phenyl]-(3,6-disulfonaphthalen-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.13104 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.13832 221.7
[M+Na]+ 562.12026 224.4
[M-H]- 538.12376 230.1
[M+NH4]+ 557.16486 226.0
[M+K]+ 578.09420 214.1
[M+H-H2O]+ 522.12830 214.9
[M+HCOO]- 584.12924 227.9
[M+CH3COO]- 598.14489 240.7
[M+Na-2H]- 560.10571 227.7
[M]+ 539.13049 222.8
[M]- 539.13159 222.8
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.