CID 157880

82778-08-3

Structural Information

Molecular Formula
C7H7ClN6
SMILES
C1=C(N=C2C(=NC(=NC2=N1)N)N)CCl
InChI
InChI=1S/C7H7ClN6/c8-1-3-2-11-6-4(12-3)5(9)13-7(10)14-6/h2H,1H2,(H4,9,10,11,13,14)
InChIKey
IHJBYRAXZVHUGF-UHFFFAOYSA-N
Compound name
6-(chloromethyl)pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

210.04207 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.04935 143.5
[M+Na]+ 233.03129 155.2
[M-H]- 209.03479 142.4
[M+NH4]+ 228.07589 158.2
[M+K]+ 249.00523 149.6
[M+H-H2O]+ 193.03933 135.3
[M+HCOO]- 255.04027 159.3
[M+CH3COO]- 269.05592 155.3
[M+Na-2H]- 231.01674 152.2
[M]+ 210.04152 143.2
[M]- 210.04262 143.2
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