CID 220601

Nsc-3535

Structural Information

Molecular Formula
C13H19NO2S
SMILES
C[C@]12CC[C@@H](C1(C)C)C[C@@H]2OC(=O)CSC#N
InChI
InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1
InChIKey
IXEVGHXRXDBAOB-GBIKHYSHSA-N
Compound name
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

6
References

1123
Patents

253.11365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12093 163.0
[M+Na]+ 276.10287 174.8
[M-H]- 252.10637 166.8
[M+NH4]+ 271.14747 187.9
[M+K]+ 292.07681 168.9
[M+H-H2O]+ 236.11091 154.2
[M+HCOO]- 298.11185 175.0
[M+CH3COO]- 312.12750 204.1
[M+Na-2H]- 274.08832 164.0
[M]+ 253.11310 163.1
[M]- 253.11420 163.1
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