CID 657007

N-allyl-5-amidinoaminooxy-propyloxy-3-chloro-n-cyclopentylbenzamide

Structural Information

Molecular Formula
C19H27ClN4O3
SMILES
C=CCN(C1CCCC1)C(=O)C2=CC(=CC(=C2)Cl)OCCCON=C(N)N
InChI
InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)
InChIKey
XWIUMAPBZWNFNV-UHFFFAOYSA-N
Compound name
3-chloro-N-cyclopentyl-5-[3-(diaminomethylideneamino)oxypropoxy]-N-prop-2-enylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

394.17715 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.18443 197.0
[M+Na]+ 417.16637 198.9
[M-H]- 393.16987 204.0
[M+NH4]+ 412.21097 209.9
[M+K]+ 433.14031 195.5
[M+H-H2O]+ 377.17441 188.3
[M+HCOO]- 439.17535 217.0
[M+CH3COO]- 453.19100 232.7
[M+Na-2H]- 415.15182 193.4
[M]+ 394.17660 197.8
[M]- 394.17770 197.8
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

patents stripe