CID 76970394

Tranid

Structural Information

Molecular Formula
C10H12ClN3O2
SMILES
CNC(=O)O/N=C/1\[C@H]2C[C@@H]([C@H]1Cl)C[C@H]2C#N
InChI
InChI=1S/C10H12ClN3O2/c1-13-10(15)16-14-9-7-3-5(8(9)11)2-6(7)4-12/h5-8H,2-3H2,1H3,(H,13,15)/b14-9+/t5-,6-,7-,8+/m0/s1
InChIKey
QCQPGRMMDFIQMB-JTLQWOPJSA-N
Compound name
[(E)-[(1S,3R,4R,6R)-3-chloro-6-cyano-2-bicyclo[2.2.1]heptanylidene]amino] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

211
Patents

241.0618 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06908 157.4
[M+Na]+ 264.05102 168.0
[M-H]- 240.05452 161.3
[M+NH4]+ 259.09562 178.9
[M+K]+ 280.02496 162.4
[M+H-H2O]+ 224.05906 146.6
[M+HCOO]- 286.06000 173.8
[M+CH3COO]- 300.07565 207.1
[M+Na-2H]- 262.03647 159.0
[M]+ 241.06125 154.3
[M]- 241.06235 154.3
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