CID 380845

Nsc666584

Structural Information

Molecular Formula
C21H20ClN4
SMILES
CC[N+]1=C2C(=C(N=C1)N)C(=CN2C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H19ClN4/c1-3-25-13-24-20(23)19-18(15-6-8-16(22)9-7-15)12-26(21(19)25)17-10-4-14(2)5-11-17/h4-13,23H,3H2,1-2H3/p+1
InChIKey
OBGNNIPYXMQLRW-UHFFFAOYSA-O
Compound name
5-(4-chlorophenyl)-1-ethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.13763 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.14491 192.1
[M+Na]+ 386.12685 203.8
[M-H]- 362.13035 199.5
[M+NH4]+ 381.17145 203.7
[M+K]+ 402.10079 189.1
[M+H-H2O]+ 346.13489 183.8
[M+HCOO]- 408.13583 208.1
[M+CH3COO]- 422.15148 202.2
[M+Na-2H]- 384.11230 196.4
[M]+ 363.13708 195.0
[M]- 363.13818 195.0
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.