CID 6914157

Einecs 296-554-8

Structural Information

Molecular Formula
C27H31Cl2N2O8S2
SMILES
CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)/C=C\3/N(C4=C(O3)C=CC(=C4)Cl)CCCCS(=O)(=O)O
InChI
InChI=1S/C27H30Cl2N2O8S2/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27/h7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37)/p+1
InChIKey
UJALAFKQJOKBAC-UHFFFAOYSA-O
Compound name
4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

645.0899 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.09718 248.0
[M+Na]+ 668.07912 254.4
[M-H]- 644.08262 253.0
[M+NH4]+ 663.12372 250.4
[M+K]+ 684.05306 244.7
[M+H-H2O]+ 628.08716 247.6
[M+HCOO]- 690.08810 241.4
[M+CH3COO]- 704.10375 243.7
[M+Na-2H]- 666.06457 250.1
[M]+ 645.08935 260.7
[M]- 645.09045 260.7
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.