CID 96995

13909-28-9

Structural Information

Molecular Formula
C12H15ClN4O3
SMILES
CN(C)C(=O)C1=CC=C(C=C1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H15ClN4O3/c1-16(2)11(18)9-3-5-10(6-4-9)14-12(19)17(15-20)8-7-13/h3-6H,7-8H2,1-2H3,(H,14,19)
InChIKey
PZDRJSZTIYNYJZ-UHFFFAOYSA-N
Compound name
4-[[2-chloroethyl(nitroso)carbamoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.08328 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09056 166.2
[M+Na]+ 321.07250 174.5
[M+NH4]+ 316.11710 172.0
[M+K]+ 337.04644 170.3
[M-H]- 297.07600 168.8
[M+Na-2H]- 319.05795 171.3
[M]+ 298.08273 167.8
[M]- 298.08383 167.8
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

No patent data available for this compound.