CID 479095

Schembl11359491

Structural Information

Molecular Formula
C16H18N6
SMILES
CC1=C(C=C(C=C1N2C=CC=C2)CC3=CN=C(N=C3N)N)N
InChI
InChI=1S/C16H18N6/c1-10-13(17)7-11(8-14(10)22-4-2-3-5-22)6-12-9-20-16(19)21-15(12)18/h2-5,7-9H,6,17H2,1H3,(H4,18,19,20,21)
InChIKey
HNIKITYHVBFVBE-UHFFFAOYSA-N
Compound name
5-[(3-amino-4-methyl-5-pyrrol-1-ylphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

294.1593 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16658 169.9
[M+Na]+ 317.14852 179.1
[M-H]- 293.15202 176.0
[M+NH4]+ 312.19312 181.9
[M+K]+ 333.12246 172.4
[M+H-H2O]+ 277.15656 159.6
[M+HCOO]- 339.15750 193.1
[M+CH3COO]- 353.17315 180.6
[M+Na-2H]- 315.13397 171.9
[M]+ 294.15875 166.8
[M]- 294.15985 166.8
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

patents stripe