CID 16742063

Jnj-38158471

Structural Information

Molecular Formula
C15H17ClN6O3
SMILES
CCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC(=C2/C=N/OC)N)Cl
InChI
InChI=1S/C15H17ClN6O3/c1-3-18-15(23)22-12-5-4-9(6-11(12)16)25-14-10(7-21-24-2)13(17)19-8-20-14/h4-8H,3H2,1-2H3,(H2,17,19,20)(H2,18,22,23)/b21-7+
InChIKey
BJHCYTJNPVGSBZ-QPSGOUHRSA-N
Compound name
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

39
Patents

364.10507 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11235 183.5
[M+Na]+ 387.09429 191.1
[M-H]- 363.09779 189.1
[M+NH4]+ 382.13889 193.7
[M+K]+ 403.06823 186.8
[M+H-H2O]+ 347.10233 173.5
[M+HCOO]- 409.10327 205.3
[M+CH3COO]- 423.11892 224.9
[M+Na-2H]- 385.07974 188.1
[M]+ 364.10452 187.7
[M]- 364.10562 187.7
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