CID 118911

36116-31-1

Structural Information

Molecular Formula
C20H25ClN5O
SMILES
CCN(CCO)C1=CC(=C(C=C1)N=NC2=C3C(=C(C=C2)Cl)[N+](=CN3C)C)C
InChI
InChI=1S/C20H25ClN5O/c1-5-26(10-11-27)15-6-8-17(14(2)12-15)22-23-18-9-7-16(21)19-20(18)25(4)13-24(19)3/h6-9,12-13,27H,5,10-11H2,1-4H3/q+1
InChIKey
CZTKUFXNPXMOQQ-UHFFFAOYSA-N
Compound name
2-[4-[(7-chloro-1,3-dimethylbenzimidazol-1-ium-4-yl)diazenyl]-N-ethyl-3-methylanilino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17477 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18205 196.6
[M+Na]+ 409.16399 206.3
[M-H]- 385.16749 205.2
[M+NH4]+ 404.20859 210.1
[M+K]+ 425.13793 195.3
[M+H-H2O]+ 369.17203 189.3
[M+HCOO]- 431.17297 218.3
[M+CH3COO]- 445.18862 227.2
[M+Na-2H]- 407.14944 201.5
[M]+ 386.17422 204.4
[M]- 386.17532 204.4
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.