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

19
Patents

255.14706 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.154336 166.6
[M+Na]+ 278.136278 173.4
[M-H]- 254.139784 166.2
[M+NH4]+ 273.180883 181.5
[M+K]+ 294.110218 169.3
[M+H-H2O]+ 238.144320 160.4
[M+HCOO]- 300.145261 180.0
[M+CH3COO]- 314.160911 197.2
[M+Na-2H]- 276.121726 169.6
[M]+ 255.14651142 162.6
[M]- 255.14760858 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