CID 10955357

629645-55-2

Structural Information

Molecular Formula
C9H12ClN3O2
SMILES
CC(C)(C)OC(=O)NC1=NC=CC(=N1)Cl
InChI
InChI=1S/C9H12ClN3O2/c1-9(2,3)15-8(14)13-7-11-5-4-6(10)12-7/h4-5H,1-3H3,(H,11,12,13,14)
InChIKey
IBBOTESNTLXAKP-UHFFFAOYSA-N
Compound name
tert-butyl N-(4-chloropyrimidin-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

229.0618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06908 148.8
[M+Na]+ 252.05102 157.6
[M-H]- 228.05452 150.1
[M+NH4]+ 247.09562 165.1
[M+K]+ 268.02496 154.8
[M+H-H2O]+ 212.05906 142.2
[M+HCOO]- 274.06000 165.3
[M+CH3COO]- 288.07565 188.8
[M+Na-2H]- 250.03647 155.8
[M]+ 229.06125 152.0
[M]- 229.06235 152.0
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