CID 5324413

84955-31-7

Structural Information

Molecular Formula
C6H5ClN4
SMILES
C1=CNC2=C1C(=NC(=N2)N)Cl
InChI
InChI=1S/C6H5ClN4/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H3,8,9,10,11)
InChIKey
VIVLSUIQHWGALQ-UHFFFAOYSA-N
Compound name
4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

519
Patents

168.02028 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.027556 129.7
[M+Na]+ 191.009498 142.2
[M-H]- 167.013004 129.4
[M+NH4]+ 186.054103 149.2
[M+K]+ 206.983438 136.7
[M+H-H2O]+ 151.017540 123.0
[M+HCOO]- 213.018481 147.6
[M+CH3COO]- 227.034131 143.4
[M+Na-2H]- 188.994946 138.0
[M]+ 168.01973142 130.1
[M]- 168.02082858 130.1
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