CID 380846

Nsc666585

Structural Information

Molecular Formula
C22H21ClN6O
SMILES
CCNC(=O)NNC1=C2C(=CN(C2=NC=N1)C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H21ClN6O/c1-3-24-22(30)28-27-20-19-18(15-6-8-16(23)9-7-15)12-29(21(19)26-13-25-20)17-10-4-14(2)5-11-17/h4-13H,3H2,1-2H3,(H2,24,28,30)(H,25,26,27)
InChIKey
QHBSSPKZAXAUCM-UHFFFAOYSA-N
Compound name
1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.14655 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15383 200.3
[M+Na]+ 443.13577 209.3
[M-H]- 419.13927 208.0
[M+NH4]+ 438.18037 209.3
[M+K]+ 459.10971 201.1
[M+H-H2O]+ 403.14381 188.9
[M+HCOO]- 465.14475 218.8
[M+CH3COO]- 479.16040 209.3
[M+Na-2H]- 441.12122 204.6
[M]+ 420.14600 204.4
[M]- 420.14710 204.4
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.