CID 24861080

3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide

Structural Information

Molecular Formula
C18H14ClN5O3
SMILES
C1OC2=C(O1)C(=C(C=C2)Cl)NC3=NC(=NC=C3)NC4=CC=CC(=C4)C(=O)N
InChI
InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)
InChIKey
ZVQZIVCQLFGXFZ-UHFFFAOYSA-N
Compound name
3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

383.07852 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08580 188.7
[M+Na]+ 406.06774 196.7
[M-H]- 382.07124 198.1
[M+NH4]+ 401.11234 197.0
[M+K]+ 422.04168 192.7
[M+H-H2O]+ 366.07578 178.7
[M+HCOO]- 428.07672 205.0
[M+CH3COO]- 442.09237 198.4
[M+Na-2H]- 404.05319 193.4
[M]+ 383.07797 191.1
[M]- 383.07907 191.1
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