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 167.8
[M+Na]+ 321.07250 173.2
[M-H]- 297.07600 175.4
[M+NH4]+ 316.11710 184.4
[M+K]+ 337.04644 173.2
[M+H-H2O]+ 281.08054 160.2
[M+HCOO]- 343.08148 192.7
[M+CH3COO]- 357.09713 218.0
[M+Na-2H]- 319.05795 170.9
[M]+ 298.08273 173.5
[M]- 298.08383 173.5
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.