CID 148779

Brn 2229688

Structural Information

Molecular Formula
C13H16Cl2N6O4
SMILES
CC1=C(C=C(C=C1)NC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H16Cl2N6O4/c1-9-2-3-10(16-12(22)20(18-24)6-4-14)8-11(9)17-13(23)21(19-25)7-5-15/h2-3,8H,4-7H2,1H3,(H,16,22)(H,17,23)
InChIKey
VUVZSBPMOHFBPB-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[3-[[2-chloroethyl(nitroso)carbamoyl]amino]-4-methylphenyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.061 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.06828 189.8
[M+Na]+ 413.05022 194.7
[M-H]- 389.05372 198.1
[M+NH4]+ 408.09482 203.1
[M+K]+ 429.02416 194.5
[M+H-H2O]+ 373.05826 182.0
[M+HCOO]- 435.05920 213.0
[M+CH3COO]- 449.07485 239.4
[M+Na-2H]- 411.03567 192.1
[M]+ 390.06045 198.4
[M]- 390.06155 198.4
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.