CID 5490022

Einecs 246-753-0

Structural Information

Molecular Formula
C29H31Cl4N4O4
SMILES
CCN1C2=CC(=C(C=C2[N+](=C1/C=C/C=C/3\N(C4=CC(=C(C=C4N3CCOC(=O)C)Cl)Cl)CC)CCOC(=O)C)Cl)Cl
InChI
InChI=1S/C29H31Cl4N4O4/c1-5-34-24-14-20(30)22(32)16-26(24)36(10-12-40-18(3)38)28(34)8-7-9-29-35(6-2)25-15-21(31)23(33)17-27(25)37(29)11-13-41-19(4)39/h7-9,14-17H,5-6,10-13H2,1-4H3/q+1
InChIKey
YFUHHILYHQADIY-UHFFFAOYSA-N
Compound name
2-[(2E)-2-[(E)-3-[1-(2-acetyloxyethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.1099 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.11718 251.1
[M+Na]+ 662.09912 259.9
[M-H]- 638.10262 251.6
[M+NH4]+ 657.14372 254.7
[M+K]+ 678.07306 247.5
[M+H-H2O]+ 622.10716 244.0
[M+HCOO]- 684.10810 244.1
[M+CH3COO]- 698.12375 253.6
[M+Na-2H]- 660.08457 241.9
[M]+ 639.10935 261.1
[M]- 639.11045 261.1
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.