CID 51503

72017-55-1

Structural Information

Molecular Formula
C19H25ClN8O2
SMILES
CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N=C(N=C2N3CCN(CC3)CCCl)N)N
InChI
InChI=1S/C19H25ClN8O2/c1-2-30-18(29)13-3-5-14(6-4-13)25-26-15-16(21)23-19(22)24-17(15)28-11-9-27(8-7-20)10-12-28/h3-6H,2,7-12H2,1H3,(H4,21,22,23,24)
InChIKey
UDXABHZLBAJDSO-UHFFFAOYSA-N
Compound name
ethyl 4-[[2,4-diamino-6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-5-yl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.1789 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18618 204.4
[M+Na]+ 455.16812 209.8
[M-H]- 431.17162 210.0
[M+NH4]+ 450.21272 208.9
[M+K]+ 471.14206 204.1
[M+H-H2O]+ 415.17616 191.3
[M+HCOO]- 477.17710 219.6
[M+CH3COO]- 491.19275 240.6
[M+Na-2H]- 453.15357 205.9
[M]+ 432.17835 204.2
[M]- 432.17945 204.2
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.