CID 130858

Aa-1

Structural Information

Molecular Formula
C25H24N3S
SMILES
C[N+](=C1C=CC(=C2C=C(SC(=C2)C3=CC=C(C=C3)N)C4=CC=C(C=C4)N)C=C1)C
InChI
InChI=1S/C25H23N3S/c1-28(2)23-13-7-17(8-14-23)20-15-24(18-3-9-21(26)10-4-18)29-25(16-20)19-5-11-22(27)12-6-19/h3-16H,1-2H3,(H3,26,27)/p+1
InChIKey
PKLOZHIGRZQGTI-UHFFFAOYSA-O
Compound name
[4-[2,6-bis(4-aminophenyl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

398.1691 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.17638 198.2
[M+Na]+ 421.15832 203.2
[M-H]- 397.16182 210.6
[M+NH4]+ 416.20292 208.1
[M+K]+ 437.13226 189.3
[M+H-H2O]+ 381.16636 190.2
[M+HCOO]- 443.16730 215.5
[M+CH3COO]- 457.18295 224.0
[M+Na-2H]- 419.14377 198.9
[M]+ 398.16855 191.7
[M]- 398.16965 191.7
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.