CID 54261183

2-[[[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]amino]carbonyl]oxy]ethyl 2-propenoate

Structural Information

Molecular Formula
C17H26N2O5
SMILES
CC1(CC(CC(C1)(C)CN=C=O)NC(=O)OCCOC(=O)C=C)C
InChI
InChI=1S/C17H26N2O5/c1-5-14(21)23-6-7-24-15(22)19-13-8-16(2,3)10-17(4,9-13)11-18-12-20/h5,13H,1,6-11H2,2-4H3,(H,19,22)
InChIKey
RDPNTTOLEXTWOG-UHFFFAOYSA-N
Compound name
2-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

338.18417 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19145 175.4
[M+Na]+ 361.17339 179.6
[M-H]- 337.17689 179.1
[M+NH4]+ 356.21799 192.9
[M+K]+ 377.14733 179.0
[M+H-H2O]+ 321.18143 170.2
[M+HCOO]- 383.18237 196.5
[M+CH3COO]- 397.19802 215.9
[M+Na-2H]- 359.15884 177.5
[M]+ 338.18362 178.1
[M]- 338.18472 178.1
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