CID 90473007

50671-48-2

Structural Information

Molecular Formula
C26H30Cl2N3O4S
SMILES
CCN\1C2=C(C=C(C(=C2)Cl)C)O/C1=C/C=C/C3=[N+](C4=C(N3CCCCS(=O)(=O)O)C=C(C=C4)Cl)CC
InChI
InChI=1S/C26H29Cl2N3O4S/c1-4-29-21-12-11-19(27)16-22(21)31(13-6-7-14-36(32,33)34)25(29)9-8-10-26-30(5-2)23-17-20(28)18(3)15-24(23)35-26/h8-12,15-17H,4-7,13-14H2,1-3H3/p+1
InChIKey
ZCDLWTHLMSJLSV-UHFFFAOYSA-O
Compound name
4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.1334 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.14068 238.2
[M+Na]+ 573.12262 248.9
[M-H]- 549.12612 243.0
[M+NH4]+ 568.16722 245.5
[M+K]+ 589.09656 235.7
[M+H-H2O]+ 533.13066 234.3
[M+HCOO]- 595.13160 237.9
[M+CH3COO]- 609.14725 235.9
[M+Na-2H]- 571.10807 235.3
[M]+ 550.13285 249.3
[M]- 550.13395 249.4
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.