CID 101589821

68072-54-8

Structural Information

Molecular Formula
C26H29Cl2N4O4S
SMILES
CCN1C2=CC(=C(C=C2N(C1=CC=CC3=[N+](C4=C(O3)C=C(C(=C4)C)C)CC)CC(=O)N=S(=O)(C)O)Cl)Cl
InChI
InChI=1S/C26H28Cl2N4O4S/c1-6-30-20-13-18(27)19(28)14-21(20)32(15-24(33)29-37(5,34)35)25(30)9-8-10-26-31(7-2)22-11-16(3)17(4)12-23(22)36-26/h8-14H,6-7,15H2,1-5H3/p+1
InChIKey
HLGNZINTQLBFME-UHFFFAOYSA-O
Compound name
N-[2-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]acetyl]methanesulfonimidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.12866 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.13594 241.7
[M+Na]+ 586.11788 252.5
[M-H]- 562.12138 248.3
[M+NH4]+ 581.16248 249.0
[M+K]+ 602.09182 240.1
[M+H-H2O]+ 546.12592 238.1
[M+HCOO]- 608.12686 242.9
[M+CH3COO]- 622.14251 243.1
[M+Na-2H]- 584.10333 238.7
[M]+ 563.12811 253.0
[M]- 563.12921 253.0
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.