CID 2515

Cadralazine

Structural Information

Molecular Formula
C12H21N5O3
SMILES
CCN(CC(C)O)C1=NN=C(C=C1)NNC(=O)OCC
InChI
InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)
InChIKey
QLTVVOATEHFXLT-UHFFFAOYSA-N
Compound name
ethyl N-[[6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

81
References

2474
Patents

283.16443 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.17171 165.7
[M+Na]+ 306.15365 172.5
[M+NH4]+ 301.19825 169.6
[M+K]+ 322.12759 169.8
[M-H]- 282.15715 165.5
[M+Na-2H]- 304.13910 168.9
[M]+ 283.16388 165.9
[M]- 283.16498 165.9
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