CID 3301397

Di-tert-butyl 2-isocyanosuccinate

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)[N+]#[C-]
InChI
InChI=1S/C13H21NO4/c1-12(2,3)17-10(15)8-9(14-7)11(16)18-13(4,5)6/h9H,8H2,1-6H3
InChIKey
JNMQDAODIJHZRX-UHFFFAOYSA-N
Compound name
ditert-butyl 2-isocyanobutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

255.14706 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 166.6
[M+Na]+ 278.13628 173.4
[M-H]- 254.13978 166.2
[M+NH4]+ 273.18088 181.5
[M+K]+ 294.11022 169.3
[M+H-H2O]+ 238.14432 160.4
[M+HCOO]- 300.14526 180.0
[M+CH3COO]- 314.16091 197.2
[M+Na-2H]- 276.12173 169.6
[M]+ 255.14651 162.6
[M]- 255.14761 162.6
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