CID 96585

13907-59-0

Structural Information

Molecular Formula
C12H14Cl2N6O4
SMILES
C1=CC(=CC=C1NC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H14Cl2N6O4/c13-5-7-19(17-23)11(21)15-9-1-2-10(4-3-9)16-12(22)20(18-24)8-6-14/h1-4H,5-8H2,(H,15,21)(H,16,22)
InChIKey
PCLGVSQVYVGFSH-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[4-[[2-chloroethyl(nitroso)carbamoyl]amino]phenyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.04535 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.05263 184.4
[M+Na]+ 399.03457 188.9
[M-H]- 375.03807 192.5
[M+NH4]+ 394.07917 198.0
[M+K]+ 415.00851 188.8
[M+H-H2O]+ 359.04261 176.6
[M+HCOO]- 421.04355 208.0
[M+CH3COO]- 435.05920 235.3
[M+Na-2H]- 397.02002 188.0
[M]+ 376.04480 192.3
[M]- 376.04590 192.3
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

No patent data available for this compound.