CID 428499

Cyanol ff

Structural Information

Molecular Formula
C25H28N2O7S2
SMILES
CCNC1=C(C=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)O)C
InChI
InChI=1S/C25H28N2O7S2/c1-5-26-20-9-7-17(11-15(20)3)25(18-8-10-21(27-6-2)16(4)12-18)19-13-22(28)24(36(32,33)34)14-23(19)35(29,30)31/h7-14,26,28H,5-6H2,1-4H3,(H,29,30,31)(H,32,33,34)
InChIKey
NSKAASUNQKDGPA-UHFFFAOYSA-N
Compound name
4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1338 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.14108 221.5
[M+Na]+ 555.12302 225.4
[M-H]- 531.12652 227.0
[M+NH4]+ 550.16762 224.9
[M+K]+ 571.09696 218.7
[M+H-H2O]+ 515.13106 212.4
[M+HCOO]- 577.13200 228.1
[M+CH3COO]- 591.14765 244.7
[M+Na-2H]- 553.10847 221.9
[M]+ 532.13325 224.4
[M]- 532.13435 224.4
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.