CID 452422

3'-isoselenocyano ddt

Structural Information

Molecular Formula
C11H13N3O4Se
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=C=[Se]
InChI
InChI=1S/C11H13N3O4Se/c1-6-3-14(11(17)13-10(6)16)9-2-7(12-5-19)8(4-15)18-9/h3,7-9,15H,2,4H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1
InChIKey
KAGHUWHTKRCNPD-DJLDLDEBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

331.00714 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.01442 170.0
[M+Na]+ 353.99636 179.0
[M-H]- 329.99986 173.8
[M+NH4]+ 349.04096 183.2
[M+K]+ 369.97030 175.3
[M+H-H2O]+ 314.00440 161.8
[M+HCOO]- 376.00534 189.7
[M+CH3COO]- 390.02099 197.8
[M+Na-2H]- 351.98181 170.5
[M]+ 331.00659 170.2
[M]- 331.00769 170.2
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.