CID 162996

Hydrogen 5-chloro-2-(2-((5-phenyl-3-(3-sulphonatobutyl)-3h-benzoxazol-2-ylidene)methyl)but-1-enyl)-3-(3-sulphonatopropyl)benzoxazolium, compound with triethylamine (1:1)

Structural Information

Molecular Formula
C32H34ClN2O8S2
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCC(C)S(=O)(=O)O)C=C4N(C5=C(O4)C=CC(=C5)Cl)CCCS(=O)(=O)O
InChI
InChI=1S/C32H33ClN2O8S2/c1-3-23(18-31-34(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-31)19-32-35(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-32)24-8-5-4-6-9-24/h4-6,8-13,18-22H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41)/p+1
InChIKey
BYQTWRXZZZOKSB-UHFFFAOYSA-O
Compound name
4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

190
Patents

673.14453 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.15181 257.6
[M+Na]+ 696.13375 262.7
[M-H]- 672.13725 265.9
[M+NH4]+ 691.17835 257.6
[M+K]+ 712.10769 253.7
[M+H-H2O]+ 656.14179 255.7
[M+HCOO]- 718.14273 254.6
[M+CH3COO]- 732.15838 251.5
[M+Na-2H]- 694.11920 259.7
[M]+ 673.14398 268.3
[M]- 673.14508 268.3
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

patents stripe