CID 2724302

3-(2-isothiocyanatoethylcarbamoyl)-proxyl

Structural Information

Molecular Formula
C12H20N3O2S
SMILES
CC1(CC(C(N1[O])(C)C)C(=O)NCCN=C=S)C
InChI
InChI=1S/C12H20N3O2S/c1-11(2)7-9(12(3,4)15(11)17)10(16)14-6-5-13-8-18/h9H,5-7H2,1-4H3,(H,14,16)
InChIKey
CRFVJTJETUHQIB-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.12762 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13490 156.5
[M+Na]+ 293.11684 164.1
[M-H]- 269.12034 160.1
[M+NH4]+ 288.16144 178.3
[M+K]+ 309.09078 162.2
[M+H-H2O]+ 253.12488 152.0
[M+HCOO]- 315.12582 174.6
[M+CH3COO]- 329.14147 203.5
[M+Na-2H]- 291.10229 157.9
[M]+ 270.12707 160.4
[M]- 270.12817 160.4
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

No patent data available for this compound.