CID 39163

Biguanide, 1,1'-hexamethylenebis(5-(alpha,alpha,alpha-trifluoro-m-tolyl)-, dihydrochloride

Structural Information

Molecular Formula
C24H30F6N10
SMILES
C1=CC(=CC(=C1)NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=CC(=C2)C(F)(F)F)N)N)C(F)(F)F
InChI
InChI=1S/C24H30F6N10/c25-23(26,27)15-7-5-9-17(13-15)37-21(33)39-19(31)35-11-3-1-2-4-12-36-20(32)40-22(34)38-18-10-6-8-16(14-18)24(28,29)30/h5-10,13-14H,1-4,11-12H2,(H5,31,33,35,37,39)(H5,32,34,36,38,40)
InChIKey
ZGJWCMOELHEKEL-UHFFFAOYSA-N
Compound name
2-[6-[[amino-[[amino-[3-(trifluoromethyl)anilino]methylidene]amino]methylidene]amino]hexyl]-1-[amino-[3-(trifluoromethyl)anilino]methylidene]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.2559 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.26318 223.8
[M+Na]+ 595.24512 223.8
[M-H]- 571.24862 225.1
[M+NH4]+ 590.28972 226.4
[M+K]+ 611.21906 221.3
[M+H-H2O]+ 555.25316 207.4
[M+HCOO]- 617.25410 245.3
[M+CH3COO]- 631.26975 281.7
[M+Na-2H]- 593.23057 222.8
[M]+ 572.25535 210.7
[M]- 572.25645 210.7
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.