CID 381122

Nsc667384

Structural Information

Molecular Formula
C19H16ClN5
SMILES
CC1=CC=C(C=C1)N2C=C(C3=C2N=CN(C3=N)N)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H16ClN5/c1-12-2-8-15(9-3-12)24-10-16(13-4-6-14(20)7-5-13)17-18(21)25(22)11-23-19(17)24/h2-11,21H,22H2,1H3
InChIKey
JBWNVMWSJUKGMH-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-4-imino-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.10944 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11672 183.9
[M+Na]+ 372.09866 196.7
[M-H]- 348.10216 191.7
[M+NH4]+ 367.14326 196.3
[M+K]+ 388.07260 187.2
[M+H-H2O]+ 332.10670 173.5
[M+HCOO]- 394.10764 202.5
[M+CH3COO]- 408.12329 195.1
[M+Na-2H]- 370.08411 187.8
[M]+ 349.10889 186.4
[M]- 349.10999 186.4
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.