CID 493595

4,4'-hexamethylenebis(1-phenylsemicarbazide)

Structural Information

Molecular Formula
C20H28N6O2
SMILES
C1=CC=C(C=C1)NNC(=O)NCCCCCCNC(=O)NNC2=CC=CC=C2
InChI
InChI=1S/C20H28N6O2/c27-19(25-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(28)26-24-18-13-7-4-8-14-18/h3-8,11-14,23-24H,1-2,9-10,15-16H2,(H2,21,25,27)(H2,22,26,28)
InChIKey
OXEYVEYRYXUXMZ-UHFFFAOYSA-N
Compound name
1-anilino-3-[6-(anilinocarbamoylamino)hexyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.2274 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.23468 185.6
[M+Na]+ 407.21662 184.4
[M-H]- 383.22012 190.6
[M+NH4]+ 402.26122 194.3
[M+K]+ 423.19056 181.1
[M+H-H2O]+ 367.22466 174.6
[M+HCOO]- 429.22560 212.8
[M+CH3COO]- 443.24125 232.8
[M+Na-2H]- 405.20207 191.6
[M]+ 384.22685 182.4
[M]- 384.22795 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.