CID 112595

63148-87-8

Structural Information

Molecular Formula
C24H25Cl2N2O5S
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCS(=O)(=O)O)C=C3N(C4=C(O3)C=CC(=C4)Cl)CC
InChI
InChI=1S/C24H24Cl2N2O5S/c1-3-16(12-23-27(4-2)19-14-17(25)6-8-21(19)32-23)13-24-28(10-5-11-34(29,30)31)20-15-18(26)7-9-22(20)33-24/h6-9,12-15H,3-5,10-11H2,1-2H3/p+1
InChIKey
XTSMIHWGFVIPIR-UHFFFAOYSA-O
Compound name
3-[5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

523.0861 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.09338 227.2
[M+Na]+ 546.07532 237.1
[M-H]- 522.07882 234.0
[M+NH4]+ 541.11992 235.2
[M+K]+ 562.04926 226.4
[M+H-H2O]+ 506.08336 224.8
[M+HCOO]- 568.08430 227.6
[M+CH3COO]- 582.09995 228.6
[M+Na-2H]- 544.06077 226.6
[M]+ 523.08555 238.3
[M]- 523.08665 238.3
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

No patent data available for this compound.