CID 3854666

182498-32-4

Structural Information

Molecular Formula
C13H10BrN3O4
SMILES
C1=CC=C(C(=C1)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O)Br
InChI
InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
InChIKey
MQBZVUNNWUIPMK-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

112
References

239
Patents

350.98547 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.99275 167.1
[M+Na]+ 373.97469 174.8
[M-H]- 349.97819 174.8
[M+NH4]+ 369.01929 181.3
[M+K]+ 389.94863 159.1
[M+H-H2O]+ 333.98273 168.0
[M+HCOO]- 395.98367 189.7
[M+CH3COO]- 409.99932 202.9
[M+Na-2H]- 371.96014 174.4
[M]+ 350.98492 182.7
[M]- 350.98602 182.7
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

patents stripe