CID 58539301

Hg-10-102-01

Structural Information

Molecular Formula
C17H20ClN5O3
SMILES
CNC1=NC(=NC=C1Cl)NC2=C(C=C(C=C2)C(=O)N3CCOCC3)OC
InChI
InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
InChIKey
YEVOZZZLKJKCCD-UHFFFAOYSA-N
Compound name
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

99
Patents

377.12546 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.132736 189.5
[M+Na]+ 400.114678 195.4
[M-H]- 376.118184 195.3
[M+NH4]+ 395.159283 195.7
[M+K]+ 416.088618 191.2
[M+H-H2O]+ 360.122720 177.8
[M+HCOO]- 422.123661 201.9
[M+CH3COO]- 436.139311 220.5
[M+Na-2H]- 398.100126 192.6
[M]+ 377.12491142 190.0
[M]- 377.12600858 190.0
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.