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

No literature data available for this compound.

Patent stripe

patents stripe