CID 119613

27564-02-9

Structural Information

Molecular Formula
C23H25ClN3
SMILES
CC1(C2=C(C=CC(=C2)Cl)[N+](=C1C=CC3=CC=C(C=C3)N(C)CCC#N)C)C
InChI
InChI=1S/C23H25ClN3/c1-23(2)20-16-18(24)9-12-21(20)27(4)22(23)13-8-17-6-10-19(11-7-17)26(3)15-5-14-25/h6-13,16H,5,15H2,1-4H3/q+1
InChIKey
AVROXQRZPSRNMK-UHFFFAOYSA-N
Compound name
3-[4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

378.1737 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18098 200.5
[M+Na]+ 401.16292 212.6
[M-H]- 377.16642 206.4
[M+NH4]+ 396.20752 215.5
[M+K]+ 417.13686 197.0
[M+H-H2O]+ 361.17096 188.2
[M+HCOO]- 423.17190 214.3
[M+CH3COO]- 437.18755 227.0
[M+Na-2H]- 399.14837 201.8
[M]+ 378.17315 199.5
[M]- 378.17425 199.5
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

patents stripe