CID 51034337

1269440-54-1

Structural Information

Molecular Formula
C10H12IN5
SMILES
CC(C)N1C=C(C(=N1)I)C2=NC(=NC=C2)N
InChI
InChI=1S/C10H12IN5/c1-6(2)16-5-7(9(11)15-16)8-3-4-13-10(12)14-8/h3-6H,1-2H3,(H2,12,13,14)
InChIKey
KWNDFHCAHOPJIT-UHFFFAOYSA-N
Compound name
4-(3-iodo-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

329.01373 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.02101 153.7
[M+Na]+ 352.00295 156.4
[M-H]- 328.00645 148.8
[M+NH4]+ 347.04755 163.6
[M+K]+ 367.97689 158.5
[M+H-H2O]+ 312.01099 141.0
[M+HCOO]- 374.01193 169.2
[M+CH3COO]- 388.02758 200.2
[M+Na-2H]- 349.98840 145.7
[M]+ 329.01318 150.8
[M]- 329.01428 150.8
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